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Herb: 7Ingredient: 1Links: 7
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 17298
- Core Entity Id
- 22396
- Source Entity Count
- 1
- Preferred Name
- Dimethyl tetrasulfide
- Name En
- Pubchem Id
- 79828
- Smiles Canonical
- CSSSSC
- Molecular Formula
- C2H6S4
- Molecular Weight
- 158.3380
- Inchikey
- NPNIZCVKXVRCHF-UHFFFAOYSA-N
- Inchi
- InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
- Isomeric Smiles
- CSSSSC
- Cas Id
- 5756-24-1
- Ob Score
- 51.3358
- Mol Logp
- 2.9238
- Num H Donors
- 0
- Num H Acceptors
- 4
- Num Rotatable Bonds
- 3
- Drug Likeness
- 0.4570
- Polar Surface Area
- 101.2000
- Molecular Volume
- 113.8700
- Alogp
- 2.5660
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Dimethyl Tetrasulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Dimethyl tetrasulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Dimethyl tetrasulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Dimethyl tetrasulfide
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Dimethyl tetrasulfide
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
(methyltetrasulfanyl)methane
Role
alias
Source
HERB_v2
Preferred
No
Name
(methyltetrasulfanyl)methane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dimethyltetrasulfane
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dimethyltetrasulfane
Role
alias
Source
itcmdb_public
Preferred
No
Name
1,4-Dimethyltetrasulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
1,4-Dimethyltetrasulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3,4,5-Tetrathiahexane
Role
alias
Source
HERB_v2
Preferred
No
Name
2,3,4,5-Tetrathiahexane
Role
alias
Source
itcmdb_public
Preferred
No
Name
5756-24-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
5756-24-1
Role
alias
Source
TCMBank
Preferred
No
Name
5756-24-1
Role
alias
Source
HERB_v2
Preferred
No
Name
85931-55-1
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl tetrasulphide
Role
alias
Source
HERB_v2
Preferred
No
Name
Dimethyl tetrasulphide
Role
alias
Source
TCMBank
Preferred
No
Name
Dimethyl tetrasulphide
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 227-278-8
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 227-278-8
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 227-278-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
Tetrasulfide, dimethyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Tetrasulfide, dimethyl
Role
alias
Source
TCMBank
Preferred
No
Name
Tetrasulfide, dimethyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
dimethyl tetrasulfide
Role
alias
Source
TCMBank
Preferred
No
Name
dimethyltetrasulfane
Role
alias
Source
HERB_v2
Preferred
No
Name
dimethyltetrasulfane
Role
alias
Source
itcmdb_public
Preferred
No
Name
methyldisulfanyldisulfanylmethane
Role
alias
Source
TCMBank
Preferred
No
Name
韭菜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
JIU CAI
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Tuber Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
(methyltetrasulfanyl)methane1,4-Dimethyltetrasulfane1,4-Dimethyltetrasulfide2,3,4,5-Tetrathiahexane5756-24-185931-55-1Dimethyl tetrasulphideEINECS 227-278-8Tetrasulfide, dimethyldimethyltetrasulfanemethyldisulfanyldisulfanylmethane韭菜JIU CAITuber Onion
Cross References
Trusted external identifiers retained for this final record.
Cas
5756-24-1
Herb
HBIN024085
Npass
NPC275716
Tcmid
6413
Tcmsp
MOL004046
Sym Map
SMIT06030
Pub Chem
79828
Tcmbank
TCMBANKIN049200TCMBANKIN051725
Etcm Ingredient
Dimethyl tetrasulfide
Itcmdb Generated
ITX-INGREDIENT-97B4E024D12EITX-INGREDIENT-3E2DCCD1194D
Attributes
Merged source attributes and domain-specific metadata.
Ic
1.58496
Jx
1.96416
Jy
2.24087
Bic
0.6826
Cic
0.99999
Phi
7.89333
Sic
0.61314
Log D
2.566
Sc 0
6
Sc 1
5
Sc 2
4
Type
Other ingredients
Alog P
2.566
Chi 0
4.82842
Chi 1
2.91421
Chi 2
1.7071
In Ch I
InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3
Mol Wt
158.338
Pmi X
8.52237
Cas Id
5756-24-1
Energy
0.51
Sc 3 C
0
Sc 3 P
3
Smiles
CSSSSC
Zagreb
18
37 Flag
37
Chi 3 C
0
Chi 3 P
0.9571
Chi V 0
6.89897
Chi V 1
6.94948
Chi V 2
6.67423
C Count
2
Kappa 1
6
Kappa 2
5
Kappa 3
5.33333
Mol Log P
2.923800000000001
N Count
0
O Count
0
P Count
0
Sc 3 Ch
0
S Count
4
Version
v1,v2
Alog P Mr
42.567
Chi 3 Ch
0
Dipole X
0
Dipole Y
-1e-05
Dipole Z
0
Iac Mean
1.45914
In Ch Ikey
NPNIZCVKXVRCHF-UHFFFAOYSA-N
Is Chiral
0
Ob Score
51.3357651.3357604851.336
Suppress
0
Tcm Name
韭菜
Admet Bbb
0.639
Chi V 3 C
0
Chi V 3 P
5.92423
Es Sum D O
0
Es Sum T N
0
E Adj Equ
22.6095
E Adj Mag
24
Hba Count
0
Hbd Count
0
Iac Total
17.5098
Jurs Rasa
1
Jurs Rncg
0.40222
Jurs Rncs
17.4941
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
303.572
Jurs Tasa
303.572
Jurs Tpsa
0
Num Atoms
6
Num Bonds
5
Num Rings
0
Shadow Xy
39.6233
Shadow Xz
33.7665
Shadow Yz
12.8535
Shadow Nu
3.17596
Tcm Name2
JIU CAI
V Adj Equ
30.6866
V Adj Mag
33.2193
Mol2 Path
/TCM_database/5.理气药(22-22)/薤白/structure/Allium chinense/dimethyl tetrasulfide.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
7.39999
Kappa 2 Am
6.4
Kappa 3 Am
6.62727
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
4.154
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-303.572
Jurs Dpsa 3
9.5003
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.21168
Jurs Fnsa 3
-0.0313
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
303.572
Jurs Pnsa 2
-64.259
Jurs Pnsa 3
-9.50031
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
92.156
Jurs Wnsa 2
-19.5072
Jurs Wnsa 3
-2.88403
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
Tuber Onion
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
2.567
Admet Ext Ppb
-4.46107
Drug Likeness
0.457
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
4
Num Fragments
1
Num Hydrogens
6
Num Ring Bonds
0
Organic Count
6
Rad Of Gyration
2.59379
Shadow Xyfrac
0.71724
Shadow Xzfrac
0.82032
Shadow Yzfrac
0.73894
Strain Energy
0.56
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
157.935
Molecular Sasa
310.678
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
11.4337
Shadow Ylength
4.83167
Shadow Zlength
3.60007
Admet Bbb Level
1
Isomeric Smiles
CSSSSC
Molecular Savol
294.689
Molecule Weight
158.36
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
4
Num Repeat Units
0
Admet Ext Cyp2 D6
-1.45671
Admet Solubility
-2.251
Canonical Smiles
CSSSSC
Herb Alias Names
5756-24-1Tetrasulfide, dimethyl(methyltetrasulfanyl)methaneDimethyl tetrasulphidedimethyltetrasulfane1,4-Dimethyltetrasulfane2,3,4,5-Tetrathiahexane1,4-DimethyltetrasulfideEINECS 227-278-8
Minimized Energy
-0.05
Molecular Weight
157.940
Molecular Volume
113.87
Molecular Weight
158.33
Num Macro Chains
0
Molecular Formula
C2H6S4
Molecular Formula
C2H6S4
Molecular Formula
C2H6S4
Num Rotatable Bonds
3
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
6
Num Explicit Bonds
5
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
3
Molecular Polar Sasa
130.878
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.704
Admet Ext Hepatotoxic
-4.15051
Admet Unknown Alog P98
0
Molecular Surface Area
166.2
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
3
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
0
Molecular Polar Surface Area
101.2
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.421
Admet Ext Ppb Applicability#Md
9.24381
Fda Maximum Daily Dose (Fdamdd)
0.101
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
13.7804
Admet Ext Ppb Applicability#Mdpvalue
0.991088
Molecular Fractional Polar Surface Area
0.608
Admet Ext Hepatotoxic Applicability#Md
7.65964
Admet Ext Cyp2 D6 Applicability#Mdpvalue
4.6e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.953037
Quantitative Estimate Of Drug Likeness（Qed）
0.457