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Herb: 4Ingredient: 1Links: 4
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 25987
- Core Entity Id
- 32078
- Source Entity Count
- 1
- Preferred Name
- Methyl-1propenyl thiosulfinate
- Name En
- Pubchem Id
- 5319763
- Smiles Canonical
- CC=CS(=O)SC
- Molecular Formula
- C4H8OS2
- Molecular Weight
- 136.2410
- Inchikey
- LXYFYPXBSIMFKX-ONEGZZNKSA-N
- Inchi
- InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+
- Isomeric Smiles
- C/C=C/S(=O)SC
- Cas Id
- Ob Score
- 65.7310
- Mol Logp
- 1.5467
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 2
- Drug Likeness
- 0.5360
- Polar Surface Area
- 61.5800
- Molecular Volume
- 109.0700
- Alogp
- 1.2580
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
Methyl-1-propenyl thiosulfinate
Role
preferred
Source
TCMBank
Preferred
Yes
Name
Methyl-1Propenyl Thiosulfinate
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Methyl-1propenyl thiosulfinate
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Methyl-1propenyl thiosulfinate
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Methyl-1propenyl thiosulfinate
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
洋葱
Role
TCM_name
Source
TCMBank
Preferred
No
Name
YANG CONG
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
Common Onion
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
134568-43-7
Role
alias
Source
itcmdb_public
Preferred
No
Name
134568-43-7
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID501275990
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID501275990
Role
alias
Source
HERB_v2
Preferred
No
Name
Me-SS(O)-Propenyl
Role
alias
Source
itcmdb_public
Preferred
No
Name
Me-SS(O)-Propenyl
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-trans-1-propenyl thiosulfinate
Role
alias
Source
HERB_v2
Preferred
No
Name
Methyl-trans-1-propenyl thiosulfinate
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093837
Role
alias
Source
itcmdb_public
Preferred
No
Name
NS00093837
Role
alias
Source
HERB_v2
Preferred
No
Name
S-Methyl (1E)-1-propene-1-sulfinothioate
Role
alias
Source
itcmdb_public
Preferred
No
Name
S-Methyl (1E)-1-propene-1-sulfinothioate
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7033509
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7033509
Role
alias
Source
HERB_v2
Preferred
No
Name
SCHEMBL7033512
Role
alias
Source
itcmdb_public
Preferred
No
Name
SCHEMBL7033512
Role
alias
Source
HERB_v2
Preferred
No
Name
(E)-1-Propene-1-sulfinothioic acid S-methyl ester
Role
alias
Source
TCMBank
Preferred
No
Name
(E)-1-methylsulfanylsulfinylprop-1-ene
Role
alias
Source
TCMBank
Preferred
No
Name
1-Propenyl(methylthio) sulfoxide
Role
alias
Source
TCMBank
Preferred
No
Name
AC1NSYKM
Role
alias
Source
TCMBank
Preferred
No
Name
methyl-1propenyl thiosulfinate
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
Methyl-1-propenyl thiosulfinate洋葱YANG CONGCommon Onion134568-43-7DTXSID501275990Me-SS(O)-PropenylMethyl-trans-1-propenyl thiosulfinateNS00093837S-Methyl (1E)-1-propene-1-sulfinothioateSCHEMBL7033509SCHEMBL7033512(E)-1-Propene-1-sulfinothioic acid S-methyl ester(E)-1-methylsulfanylsulfinylprop-1-ene1-Propenyl(methylthio) sulfoxideAC1NSYKM
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN034897HBIN034898
Npass
NPC108645
Tcmid
1468225477
Tcmsp
MOL005657
Sym Map
SMIT01209
Pub Chem
5319763
Tcmbank
TCMBANKIN037402TCMBANKIN059451TCMBANKIN037852
Etcm Ingredient
Methyl-1propenyl thiosulfinate
Itcmdb Generated
ITX-INGREDIENT-DCA6BF6919F2ITX-INGREDIENT-F814583F38C1
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
3.01356
Jy
3.31956
Bic
0.93578
Cic
-1e-05
Phi
4.55112
Sic
1
Log D
1.258
Sc 0
7
Sc 1
6
Sc 2
6
Type
Other ingredients
Alog P
1.258
Chi 0
5.69867
Chi 1
3.30806
Chi 2
2.30209
In Ch I
InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3-4H,1-2H3/b4-3+
Mol Wt
136.241
Pmi X
24.3136
Energy
0.95
Sc 3 C
1
Sc 3 P
5
Smiles
CC=CS(=O)SC
Zagreb
24
Chi 3 C
0.28867
Chi 3 P
1.47839
Chi V 0
6.01243
Chi V 1
4.84253
Chi V 2
4.00865
Kappa 1
7
Kappa 2
4.16666
Kappa 3
3.83999
Mol Log P
1.5467
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
29.995
Chi 3 Ch
0
Dipole X
-0.10517
Dipole Y
-0.10329
Dipole Z
-2.92592
Iac Mean
1.64022
In Ch Ikey
LXYFYPXBSIMFKX-ONEGZZNKSA-N
Is Chiral
0
Ob Score
65.7309637565.731
Suppress
0
Tcm Name
洋葱
Admet Bbb
-0.193
Chi V 3 C
0.35355
Chi V 3 P
2.55331
Es Sum D O
10.399
Es Sum T N
0
E Adj Equ
33.0587
E Adj Mag
43.0196
Hba Count
1
Hbd Count
0
Iac Total
24.6033
Jurs Rasa
0.64378
Jurs Rncg
0.51189
Jurs Rncs
23.365
Jurs Rpcg
1
Jurs Rpcs
19.5593
Jurs Rpsa
0.35621
Jurs Sasa
289.252
Jurs Tasa
186.217
Jurs Tpsa
103.036
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
37.3317
Shadow Xz
29.4633
Shadow Yz
18.4105
Shadow Nu
2.40644
Tcm Name2
YANG CONG
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/2007_3d_all/14690.mol2
Reference
1392, 2975, 2978
Chi V 3 Ch
0
Dipole Mag
2.92962
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
7.24
Kappa 2 Am
4.40025
Kappa 3 Am
4.08557
Num Hdonors
0
Num Chains
2
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
0
Num Rings7
0
Num Rings8
0
Es Count D O
1
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
3.441
Es Sum Dss C
0
Es Sum S Ch3
3.67
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-250.134
Jurs Dpsa 3
66.3812
Jurs Fnsa 1
0.93237
Jurs Fnsa 2
-1.09454
Jurs Fnsa 3
-0.16844
Jurs Fpsa 1
0.06762
Jurs Fpsa 2
0.06106
Jurs Fpsa 3
0.06106
Jurs Pnsa 1
269.693
Jurs Pnsa 2
-316.598
Jurs Pnsa 3
-48.7193
Jurs Ppsa 1
19.5593
Jurs Ppsa 3
17.6619
Jurs Wnsa 1
78.0093
Jurs Wnsa 2
-91.5766
Jurs Wnsa 3
-14.0922
Jurs Wpsa 1
5.65758
Jurs Wpsa 3
5.10874
Num Pi Bonds
0
Tcm Name En
Common Onion
Admet Psa 2 D
17.3
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
1
Num H Donors
0
Admet Alog P98
0.76
Admet Ext Ppb
-2.92434
Drug Likeness
0.536
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
2
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
1.83255
Shadow Xyfrac
0.60062
Shadow Xzfrac
0.72
Shadow Yzfrac
0.71279
Strain Energy
0.78
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
136.002
Molecular Sasa
290.829
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.92344
Shadow Ylength
6.26342
Shadow Zlength
4.12369
Admet Bbb Level
2
Isomeric Smiles
C/C=C/S(=O)SC
Molecular Savol
262.712
Molecule Weight
136.26
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.17106
Admet Solubility
-0.896
Canonical Smiles
CC=CS(=O)SC
Herb Alias Names
Me-SS(O)-PropenylSCHEMBL7033509SCHEMBL7033512DTXSID501275990Methyl-trans-1-propenyl thiosulfinate134568-43-7S-Methyl (1E)-1-propene-1-sulfinothioateNS00093837
Minimized Energy
0.17
Molecular Weight
136.000
Molecular Volume
109.07
Molecular Weight
136.2 g/mol
Molecule Formula
C4H8OS2
Num Macro Chains
0
Molecular Formula
C4H8OS2
Molecular Formula
C4H8OS2
Molecular Formula
C4H8OS2
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
7
Num Explicit Bonds
6
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
104.688
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.302
Admet Ext Hepatotoxic
-4.79638
Admet Unknown Alog P98
0
Molecular Surface Area
155.48
Num Explicit Hydrogens
0
Num H Donors Lipinski
0
Num Pseudo Stereo Atoms
0
Admet Absorption Level
1
Admet Solubility Level
4
Admet Ext Ppb#Prediction
0
Num H Acceptors Lipinski
1
Molecular Polar Surface Area
61.58
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.359
Admet Ext Ppb Applicability#Md
10.1617
Fda Maximum Daily Dose (Fdamdd)
0.199
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.9468
Admet Ext Ppb Applicability#Mdpvalue
0.861466
Molecular Fractional Polar Surface Area
0.396
Admet Ext Hepatotoxic Applicability#Md
10.249
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.050931
Quantitative Estimate Of Drug Likeness（Qed）
0.424