Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 12Ingredient: 1Target: 12Links: 24
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17296
- Core Entity Id
- 22394
- Source Entity Count
- 1
- Preferred Name
- Msm
- Name En
- Pubchem Id
- 1068
- Smiles Canonical
- CSC
- Molecular Formula
- C2H6S
- Molecular Weight
- 62.1370
- Inchikey
- QMMFVYPAHWMCMS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H6S/c1-3-2/h1-2H3
- Isomeric Smiles
- CSC
- Cas Id
- Ob Score
- 25.8330
- Mol Logp
- 0.9792
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4030
- Polar Surface Area
- 25.3000
- Molecular Volume
- 58.9900
- Alogp
- 0.7950
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimethyl Sulfide
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Msm
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl Sulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl sulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethyl sulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimethyl sulfide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Dimethyl sulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
MSM
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Msm
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Msm
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Msm
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
大蒜;水松
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN; SHUI SONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GarIic ; FragiIe Codium Frond
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(METHYLSULFANYL)METHANE
Role
alias
Source
TCMBank
Preferred
No
Name
(Methyl sulfide)-d6
Role
alias
Source
TCMBank
Preferred
No
Name
(Methyl sulfide)-d6
Role
alias
Source
SymMap_v2
Preferred
No
Name
(methylthio)methane
Role
alias
Source
TCMBank
Preferred
No
Name
1,1'-Thiobismethane D3
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,1'-Thiobismethane D3
Role
alias
Source
TCMBank
Preferred
No
Name
1,1'-Thiobismethane-d3 (Dimethyl Sulfide-d6)
Role
alias
Source
SymMap_v2
Preferred
No
Name
1,1'-Thiobismethane-d3 (Dimethyl Sulfide-d6)
Role
alias
Source
TCMBank
Preferred
No
Name
2-Thiapropane
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Thiapropane
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Thiapropane
Role
alias
Source
TCMBank
Preferred
No
Name
2-Thiopropane
Role
alias
Source
TCMBank
Preferred
No
Name
274380_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
31533-72-9
Role
alias
Source
TCMBank
Preferred
No
Name
4-01-00-01275 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
41625_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
471577_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
75-18-3
Role
alias
Source
TCMBank
Preferred
No
Name
75-18-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
75-18-3
Role
alias
Source
HERB_v2
Preferred
No
Name
926-09-0
Role
alias
Source
TCMBank
Preferred
No
Name
926-09-0
Role
alias
Source
SymMap_v2
Preferred
No
Name
AC1MC4B0
Role
alias
Source
TCMBank
Preferred
No
Name
AC1MC4B0
Role
alias
Source
SymMap_v2
Preferred
No
Name
AI3-25274
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015912413
Role
alias
Source
TCMBank
Preferred
No
Name
AKOS015912413
Role
alias
Source
SymMap_v2
Preferred
No
Name
BRN 1696847
Role
alias
Source
TCMBank
Preferred
No
Name
C00580
Role
alias
Source
TCMBank
Preferred
No
Name
CHEBI:17437
Role
alias
Source
TCMBank
Preferred
No
Name
DIMETHYL-D6 SULFIDE
Role
alias
Source
SymMap_v2
Preferred
No
Name
DIMETHYL-D6 SULFIDE
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80239058
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID80239058
Role
alias
Source
SymMap_v2
Preferred
No
Name
Di((2H3)methyl) sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Di((2H3)methyl) sulphide
Role
alias
Source
SymMap_v2
Preferred
No
Name
Di(2H3)methyl sulfide
Role
alias
Source
SymMap_v2
Preferred
No
Name
Di(2H3)methyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl monosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl sulfide (natural)
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl sulfide [UN1164] [Flammable liquid]
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl sulfide-d6
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl sulfide-d6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dimethyl sulfide-d6, 99 atom % D
Role
alias
Source
SymMap_v2
Preferred
No
Name
Dimethyl sulfide-d6, 99 atom % D
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl thioether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimethyl thioether
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl thioether
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethylsulfid [Czech]
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethylsulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dimetyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 200-846-2
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-133-6
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 213-133-6
Role
alias
Source
SymMap_v2
Preferred
No
Name
Exact-S
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA No. 2746
Role
alias
Source
TCMBank
Preferred
No
Name
HSDB 356
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadeuterodimethyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Hexadeuterodimethyl sulfide
Role
alias
Source
SymMap_v2
Preferred
No
Name
I14-48938
Role
alias
Source
TCMBank
Preferred
No
Name
I14-48938
Role
alias
Source
SymMap_v2
Preferred
No
Name
InChI=1/C2H6S/c1-3-2/h1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
Methane, thiobis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methane, thiobis-
Role
alias
Source
HERB_v2
Preferred
No
Name
Methane, thiobis-
Role
alias
Source
TCMBank
Preferred
No
Name
Methanethiomethane
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl monosulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl sulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methyl sulfide
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl sulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl thioether
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl thioether
Role
alias
Source
TCMBank
Preferred
No
Name
Methyl thioether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Methylthiomethyl radical
Role
alias
Source
TCMBank
Preferred
No
Name
REDUCED-DMSO
Role
alias
Source
TCMBank
Preferred
No
Name
Sulfure de methyle [French]
Role
alias
Source
TCMBank
Preferred
No
Name
Thiobis(methane)
Role
alias
Source
TCMBank
Preferred
No
Name
UN1164
Role
alias
Source
TCMBank
Preferred
No
Name
W274607_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W274615_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
W274623_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC06072460
Role
alias
Source
TCMBank
Preferred
No
Name
[((2)H?)METHYLSULFANYL]((2)H?)METHANE
Role
alias
Source
TCMBank
Preferred
No
Name
[((2)H?)METHYLSULFANYL]((2)H?)METHANE
Role
alias
Source
SymMap_v2
Preferred
No
Name
[SMe2]
Role
alias
Source
TCMBank
Preferred
No
Name
c0237
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl sulphide
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyl sulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethylsulfide
Role
alias
Source
TCMBank
Preferred
No
Name
dimethylsulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
dimethylsulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
reduced dimethyl sulfoxide
Role
alias
Source
TCMBank
Preferred
No
Name
trideuterio(trideuteriomethylsulfanyl)methane
Role
alias
Source
SymMap_v2
Preferred
No
Name
trideuterio(trideuteriomethylsulfanyl)methane
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Dimethyl Sulfide大蒜;水松DA SUAN; SHUI SONGGarIic ; FragiIe Codium Frond(METHYLSULFANYL)METHANE(Methyl sulfide)-d6(methylthio)methane1,1'-Thiobismethane D31,1'-Thiobismethane-d3 (Dimethyl Sulfide-d6)2-Thiapropane2-Thiopropane274380_ALDRICH31533-72-94-01-00-01275 (Beilstein Handbook Reference)41625_FLUKA471577_ALDRICH75-18-3926-09-0AC1MC4B0AI3-25274AKOS015912413BRN 1696847C00580CHEBI:17437DIMETHYL-D6 SULFIDEDTXSID80239058Di((2H3)methyl) sulphideDi(2H3)methyl sulfideDimethyl monosulfideDimethyl sulfide (natural)Dimethyl sulfide [UN1164] [Flammable liquid]Dimethyl sulfide-d6Dimethyl sulfide-d6, 99 atom % DDimethyl thioetherDimethylsulfid [Czech]DimethylsulphideDimetyl sulfideEINECS 200-846-2EINECS 213-133-6Exact-SFEMA No. 2746HSDB 356Hexadeuterodimethyl sulfideI14-48938InChI=1/C2H6S/c1-3-2/h1-2HMethane, thiobis-MethanethiomethaneMethyl monosulfideMethyl sulfideMethyl sulphideMethyl thioetherMethylthiomethyl radicalREDUCED-DMSOSulfure de methyle [French]Thiobis(methane)UN1164W274607_ALDRICHW274615_ALDRICHW274623_ALDRICHZINC06072460[((2)H?)METHYLSULFANYL]((2)H?)METHANE[SMe2]c0237dimethyl sulphidedimethylsulfidereduced dimethyl sulfoxidetrideuterio(trideuteriomethylsulfanyl)methane
Cross References
Trusted external identifiers retained for this final record.
Cas
75-18-3
Hit
C0560
Herb
HBIN006837HBIN024082HBIN035813
Npass
NPC110511NPC58809
Tcmid
375836406
Tcmsp
MOL008699
Sym Map
SMIT09936SMIT15176
Pub Chem
10682724139
Tcmbank
TCMBANKIN030465TCMBANKIN055786TCMBANKIN061939
Etcm Ingredient
Dimethyl sulfide
Itcmdb Generated
ITX-INGREDIENT-0AC9E4E2984DITX-INGREDIENT-B3CC11BF4AAD
Attributes
Merged source attributes and domain-specific metadata.
Ic
0.91829
Jx
1.46943
Jy
1.59144
Bic
0.91829
Cic
0.66666
Phi
2.62416
Sic
0.57938
Log D
0.795
Sc 0
3
Sc 1
2
Sc 2
1
Type
Other ingredients
Alog P
0.795
Chi 0
2.7071
Chi 1
1.41421
Chi 2
0.7071
In Ch I
InChI=1S/C2H6S/c1-3-2/h1-2H3
Mol Wt
62.137
Pmi X
2.66878
Energy
0.07
Sc 3 C
0
Sc 3 P
0
Smiles
CSCS(C([H])([H])[H])C([H])([H])[H]
Zagreb
6
Chi 3 C
0
Chi 3 P
0
Chi V 0
3.22474
Chi V 1
2.44948
Chi V 2
1.22474
Kappa 1
3
Kappa 2
2
Kappa 3
0
Mol Log P
0.9792
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
19.186
Chi 3 Ch
0
Dipole X
0
Dipole Y
0
Dipole Z
0
Iac Mean
1.22439
In Ch Ikey
QMMFVYPAHWMCMS-UHFFFAOYSA-N
Is Chiral
0
Ob Score
25.83325.833306725.833307
Suppress
0
Tcm Name
大蒜;水松
Chi V 3 C
0
Chi V 3 P
0
Es Sum D O
0
Es Sum T N
0
E Adj Equ
4
E Adj Mag
2
Hba Count
0
Hbd Count
0
Iac Total
11.0196
Jurs Rasa
1
Jurs Rncg
0.81899
Jurs Rncs
40.6798
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
188.79
Jurs Tasa
188.79
Jurs Tpsa
0
Num Atoms
3
Num Bonds
2
Num Rings
0
Shadow Xy
19.2786
Shadow Xz
17.5136
Shadow Yz
12.2035
Shadow Nu
1.76314
Tcm Name2
DA SUAN; SHUI SONG
V Adj Equ
8.91968
V Adj Mag
8
Mol2 Path
/TCM_database/2003_3d_all/2545.mol2
Reference
6
Chi V 3 Ch
0
Dipole Mag
0
Es Sum Aa N
0
Es Sum Aa O
0
Es Sum D Nh
0
Es Sum Dd C
0
Es Sum Ds N
0
Es Sum S Oh
0
Es Sum Ss O
0
Es Sum T Ch
0
Es Sum Ts C
0
Kappa 1 Am
3.35
Kappa 2 Am
2.34999
Kappa 3 Am
0
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
0
Es Count T N
0
Es Sum Aa Ch
0
Es Sum Aa Nh
0
Es Sum Aaa C
0
Es Sum Aas C
0
Es Sum Aas N
0
Es Sum D Ch2
0
Es Sum Dds N
0
Es Sum Ds Ch
0
Es Sum Dss C
0
Es Sum S Ch3
4.083
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-188.79
Jurs Dpsa 3
10.9737
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.20601
Jurs Fnsa 3
-0.05813
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
188.79
Jurs Pnsa 2
-38.8907
Jurs Pnsa 3
-10.9737
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
35.6415
Jurs Wnsa 2
-7.34215
Jurs Wnsa 3
-2.07173
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GarIic ; FragiIe Codium Frond
Admet Psa 2 D
0
Es Count Aa N
0
Es Count Aa O
0
Es Count D Nh
0
Es Count Dd C
0
Es Count Ds N
0
Es Count S Oh
0
Es Count Ss O
0
Es Count T Ch
0
Es Count Ts C
0
Es Sum Ss Ch2
0
Es Sum Ss Nh2
0
Es Sum Sss Ch
0
Es Sum Sss Nh
0
Es Sum Ssss C
0
Es Sum Ssss N
0
Nplus O Count
0
Num H Donors
0
Admet Alog P98
0.795
Admet Ext Ppb
-4.19884
Drug Likeness
0.403
Es Count Aa Ch
0
Es Count Aa Nh
0
Es Count Aaa C
0
Es Count Aas C
0
Es Count Aas N
0
Es Count D Ch2
0
Es Count Dds N
0
Es Count Ds Ch
0
Es Count Dss C
0
Es Count S Ch3
2
Es Count S Nh2
0
Es Count S Nh3
0
Es Count Ss Nh
0
Es Count Sss N
0
Es Sum Sssss P
0
Num Hacceptors
1
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
3
Rad Of Gyration
0.97742
Shadow Xyfrac
0.65234
Shadow Xzfrac
0.76644
Shadow Yzfrac
0.72807
Strain Energy
0.07
Es Count Ss Ch2
0
Es Count Ss Nh2
0
Es Count Sss Ch
0
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
62.019
Molecular Sasa
218.687
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
6.34732
Shadow Ylength
4.65596
Shadow Zlength
3.6
Admet Bbb Level
4
Isomeric Smiles
CSC
Molecular Savol
195.207
Molecule Weight
62.15
Num Atom Classes
2
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-3.36859
Admet Solubility
-0.735
Canonical Smiles
CSC
Herb Alias Names
Methyl sulfide75-18-3Methane, thiobis-dimethyl sulphidedimethylsulfideMethyl thioetherDimethylsulphide2-ThiapropaneDimethyl thioether
Minimized Energy
0
Molecular Weight
62.020
Molecular Volume
58.99
Molecular Weight
62.1362.13468.17 g/mol
Molecule Formula
C2H6S
Num Macro Chains
0
Molecular Formula
C2H6S
Molecular Formula
C2H6S
Molecular Formula
C2H6S
Num Rotatable Bonds
0
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
3
Num Explicit Bonds
2
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
0
Molecular Polar Sasa
45.208
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-0.319
Admet Ext Hepatotoxic
-2.7415
Admet Unknown Alog P98
0
Molecular Surface Area
90.3
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
2
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
25.3
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.206
Admet Ext Ppb Applicability#Md
10.9247
Fda Maximum Daily Dose (Fdamdd)
0.067
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
8.93381
Admet Ext Ppb Applicability#Mdpvalue
0.526129
Molecular Fractional Polar Surface Area
0.28
Admet Ext Hepatotoxic Applicability#Md
5.7097
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.415794
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.999998
Quantitative Estimate Of Drug Likeness（Qed）
0.403