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Herb: 1Ingredient: 1Target: 2Links: 5
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Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 47840
- Core Entity Id
- 90851
- Source Entity Count
- 1
- Preferred Name
- 2-propene-1-sulfinothioic acid S-methyl ester
- Name En
- Pubchem Id
- 5319504
- Smiles Canonical
- C=CCS(=O)SC
- Molecular Formula
- C4H8OS2
- Molecular Weight
- 136.2360
- Inchikey
- ZIMQNNOENLFVMT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H8OS2/c1-3-4-7(5)6-2/h3H,1,4H2,2H3
- Isomeric Smiles
- Cas Id
- Ob Score
- Mol Logp
- 1.3880
- Num H Donors
- 0
- Num H Acceptors
- 2
- Num Rotatable Bonds
- 3
- Drug Likeness
- Polar Surface Area
- 61.5800
- Molecular Volume
- 107.3500
- Alogp
- 1.3880
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-propene-1-sulfinothioic acid S-methyl ester
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-propene-1-sulfinothioic acid S-methyl ester
Role
preferred
Source
TCMBank
Preferred
Yes
Cross References
Trusted external identifiers retained for this final record.
Tcmbank
TCMBANKIN026459
Etcm Ingredient
2-propene-1-sulfinothioic acid S-methyl ester
Itcmdb Generated
ITX-INGREDIENT-25789A45248CITX-INGREDIENT-45EE3A479AB9
Attributes
Merged source attributes and domain-specific metadata.
Ic
2.80735
Jx
2.82944
Jy
3.12065
Bic
0.93578
Cic
-1e-05
Phi
4.55112
Sic
1
Log D
1.388
Sc 0
7
Sc 1
6
Sc 2
6
Alog P
1.388
Chi 0
5.69867
Chi 1
3.30806
Chi 2
2.30209
Pmi X
13.3564
Energy
0.56
Sc 3 C
1
Sc 3 P
5
Smiles
C([H])([H])(S(SC([H])([H])[H])=O)C([H])=C([H])[H]
Zagreb
24
37 Flag
37
Chi 3 C
0.28867
Chi 3 P
1.47839
Chi V 0
5.8493
Chi V 1
4.90726
Chi V 2
4.31526
C Count
4
Kappa 1
7
Kappa 2
4.16666
Kappa 3
3.83999
N Count
0
O Count
1
P Count
0
Sc 3 Ch
0
S Count
2
Alog P Mr
29.792
Chi 3 Ch
0
Dipole X
-0.87485
Dipole Y
1.75766
Dipole Z
-2.53835
Iac Mean
1.64022
Is Chiral
0
Tcm Name
大蒜
Admet Bbb
-0.153
Chi V 3 C
0.43301
Chi V 3 P
2.84308
Es Sum D O
10.414
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
0.64439
Jurs Rncg
0.52333
Jurs Rncs
21.8685
Jurs Rpcg
1
Jurs Rpcs
17.5005
Jurs Rpsa
0.3556
Jurs Sasa
290.479
Jurs Tasa
187.183
Jurs Tpsa
103.296
Num Atoms
7
Num Bonds
6
Num Rings
0
Shadow Xy
37.3737
Shadow Xz
31.9424
Shadow Yz
16.1206
Shadow Nu
2.54318
V Adj Equ
39.3515
V Adj Mag
43.0196
Mol2 Path
/TCM_database/20.解毒杀虫燥湿止痒药(8-8)/大蒜/structure/3D/2-propene-1-sulfinothioic acid S-methyl ester.mol2
Chi V 3 Ch
0
Dipole Mag
3.20904
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 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
3.442
Es Sum Dds N
0
Es Sum Ds Ch
1.659
Es Sum Dss C
0
Es Sum S Ch3
1.819
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-255.478
Jurs Dpsa 3
65.1961
Jurs Fnsa 1
0.93975
Jurs Fnsa 2
-1.08635
Jurs Fnsa 3
-0.17236
Jurs Fpsa 1
0.06024
Jurs Fpsa 2
0.05208
Jurs Fpsa 3
0.05208
Jurs Pnsa 1
272.978
Jurs Pnsa 2
-315.56
Jurs Pnsa 3
-50.0658
Jurs Ppsa 1
17.5005
Jurs Ppsa 3
15.1303
Jurs Wnsa 1
79.2944
Jurs Wnsa 2
-91.6634
Jurs Wnsa 3
-14.543
Jurs Wpsa 1
5.08351
Jurs Wpsa 3
4.39504
Num Pi Bonds
0
Tcm Name En
Allium sativum
Level1 Name
20.解毒杀虫燥湿止痒药(8-8)
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
0.598
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
0.89
Admet Ext Ppb
-2.78331
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
1
Es Count Dds N
0
Es Count Ds Ch
1
Es Count Dss C
0
Es Count S Ch3
1
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 Fragments
1
Num Hydrogens
8
Num Ring Bonds
0
Organic Count
7
Rad Of Gyration
2.27753
Shadow Xyfrac
0.62719
Shadow Xzfrac
0.74123
Shadow Yzfrac
0.68801
Strain Energy
0.77
Es Count Ss Ch2
1
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
289.861
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
10.4687
Shadow Ylength
5.69205
Shadow Zlength
4.11637
Level1 Name En
parasites destroying
Admet Bbb Level
2
Molecular Savol
261.704
Num Atom Classes
7
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-6.09742
Admet Solubility
-0.915
Minimized Energy
-0.21
Molecular Weight
136.000
Molecular Volume
107.35
Molecular Weight
136.236
Num Macro Chains
0
Molecular Formula
C4H8OS2
Molecular Formula
C4H8OS2
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
3
Molecular Polar Sasa
104.688
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.175
Admet Ext Hepatotoxic
-5.6286
Admet Unknown Alog P98
0
Molecular Surface Area
154.71
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
0.361
Admet Ext Ppb Applicability#Md
9.94644
Fda Maximum Daily Dose (Fdamdd)
0.102
Admet Ext Hepatotoxic#Prediction
0
Admet Ext Cyp2 D6 Applicability#Md
13.8641
Admet Ext Ppb Applicability#Mdpvalue
0.916536
Molecular Fractional Polar Surface Area
0.398
Admet Ext Hepatotoxic Applicability#Md
10.0951
Admet Ext Cyp2 D6 Applicability#Mdpvalue
3.7e-05
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.072989
Quantitative Estimate Of Drug Likeness（Qed）
0.330