ITCMDBv1
IngredientID 29640

Vinyl sulfide

C4H6S

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
29640
Core Entity Id
36128
Source Entity Count
1
Preferred Name
Vinyl sulfide
Name En
Pubchem Id
12321
Smiles Canonical
C=CSC=C
Molecular Formula
C4H6S
Molecular Weight
86.1590
Inchikey
UIYCHXAGWOYNNA-UHFFFAOYSA-N
Inchi
InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2
Isomeric Smiles
C=CSC=C
Cas Id
627-51-0
Ob Score
30.4818
Mol Logp
2.0066
Num H Donors
0
Num H Acceptors
1
Num Rotatable Bonds
2
Drug Likeness
0.4950
Polar Surface Area
25.3000
Molecular Volume
71.3400
Alogp
0.9630

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
Vinyl Sulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
Vinyl sulfide
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
Vinyl sulfide
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
1,1'-THIOBISETHENE
Role
alias
Source
HERB_v2
Preferred
No
Name
1,1'-THIOBISETHENE
Role
alias
Source
itcmdb_public
Preferred
No
Name
627-51-0
Role
alias
Source
itcmdb_public
Preferred
No
Name
627-51-0
Role
alias
Source
HERB_v2
Preferred
No
Name
Divinyl sulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Divinyl sulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
Divinyl thioether
Role
alias
Source
HERB_v2
Preferred
No
Name
Divinyl thioether
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethene, 1,1'-thiobis-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Ethene, 1,1'-thiobis-
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CL87X0NVJA
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-CL87X0NVJA
Role
alias
Source
itcmdb_public
Preferred
No
Name
diethenyl sulfide
Role
alias
Source
HERB_v2
Preferred
No
Name
diethenyl sulfide
Role
alias
Source
itcmdb_public
Preferred
No
Name
ethenylsulfanylethene
Role
alias
Source
HERB_v2
Preferred
No
Name
ethenylsulfanylethene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Divinyl Sulfide
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
大蒜
Role
TCM_name
Source
TCMBank
Preferred
No
Name
DA SUAN
Role
TCM_name2
Source
TCMBank
Preferred
No
Name
GarIic
Role
TCM_name_en
Source
TCMBank
Preferred
No
Name
(CH2=CH)2S
Role
alias
Source
TCMBank
Preferred
No
Name
1,1'-Thiobis-Ethene
Role
alias
Source
TCMBank
Preferred
No
Name
1,1'-Thiobisethene, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
1-(Vinylsulfanyl)ethylene #
Role
alias
Source
TCMBank
Preferred
No
Name
3-Thia-1,4-pentadiene
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L1ZC9
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 1733369
Role
alias
Source
TCMBank
Preferred
No
Name
CL87X0NVJA
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5B5879
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID10211766
Role
alias
Source
TCMBank
Preferred
No
Name
Ethene, 1,1'-thiobis-(9CI)
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C4H6S/c1-3-5-4-2/h3-4H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
LS-67660
Role
alias
Source
TCMBank
Preferred
No
Name
UIYCHXAGWOYNNA-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No
Name
Vinyl sulfide, 8CI
Role
alias
Source
TCMBank
Preferred
No
Name
thiodiethylene
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1,1'-THIOBISETHENE627-51-0Divinyl sulfideDivinyl thioetherEthene, 1,1'-thiobis-UNII-CL87X0NVJAdiethenyl sulfideethenylsulfanylethene大蒜DA SUANGarIic(CH2=CH)2S1,1'-Thiobis-Ethene1,1'-Thiobisethene, 9CI1-(Vinylsulfanyl)ethylene #3-Thia-1,4-pentadieneAC1L1ZC9BRN 1733369CL87X0NVJACTK5B5879DTXSID10211766Ethene, 1,1'-thiobis-(9CI)InChI=1/C4H6S/c1-3-5-4-2/h3-4H,1-2HLS-67660UIYCHXAGWOYNNA-UHFFFAOYSA-NVinyl sulfide, 8CIthiodiethylene

Cross References

Trusted external identifiers retained for this final record.

Cas
627-51-0
Herb
HBIN047977HBIN024292
Npass
NPC77579
Tcmid
6530
Tcmsp
MOL011673
Sym Map
SMIT12544SMIT15199
Pub Chem
12321
Tcmbank
TCMBANKIN055806TCMBANKIN058055
Etcm Ingredient
Divinyl sulfide
Itcmdb Generated
ITX-INGREDIENT-37AEC557EA0EITX-INGREDIENT-EF5D645435E9

Attributes

Merged source attributes and domain-specific metadata.

Ic
1.52192
Jx
2.50687
Jy
2.61599
Bic
0.58876
Cic
0.8
Phi
3.47799
Sic
0.65545
Log D
0.963
Sc 0
5
Sc 1
4
Sc 2
3
Type
Other ingredients
Alog P
0.963
Chi 0
4.12132
Chi 1
2.41421
Chi 2
1.35355
In Ch I
InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2
Mol Wt
86.15899999999999
Pmi X
2.40432
Cas Id
627-51-0
Energy
0
Sc 3 C
0
Sc 3 P
2
Smiles
C([H])([H])=C([H])SC([H])=C([H])[H]
Zagreb
14
Chi 3 C
0
Chi 3 P
0.7071
Chi V 0
3.79365
Chi V 1
2.23071
Chi V 2
1.40824
Kappa 1
5
Kappa 2
4
Kappa 3
4
Mol Log P
2.0066
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
26.571
Chi 3 Ch
0
Dipole X
-0.00001
Dipole Y
-0.00001
Dipole Z
0
Iac Mean
1.32217
In Ch Ikey
UIYCHXAGWOYNNA-UHFFFAOYSA-N
Is Chiral
0
Ob Score
30.4817572430.482
Suppress
0
Tcm Name
大蒜
Chi V 3 C
0
Chi V 3 P
0.57735
Es Sum D O
0
Es Sum T N
0
E Adj Equ
15.2709
E Adj Mag
15.5098
Hba Count
0
Hbd Count
0
Iac Total
14.544
Jurs Rasa
1
Jurs Rncg
0.30118
Jurs Rncs
12.0145
Jurs Rpcg
0
Jurs Rpcs
0
Jurs Rpsa
0
Jurs Sasa
235.044
Jurs Tasa
235.044
Jurs Tpsa
0
Num Atoms
5
Num Bonds
4
Num Rings
0
Shadow Xy
27.5983
Shadow Xz
25.1289
Shadow Yz
11.7699
Shadow Nu
2.41935
Tcm Name2
DA SUAN
V Adj Equ
22.6095
V Adj Mag
24
Mol2 Path
/TCM_database/2003_3d_all/2593.mol2
Reference
2
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
4.69999
Kappa 2 Am
3.69999
Kappa 3 Am
3.69999
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
6.884
Es Sum Dds N
0
Es Sum Ds Ch
3.458
Es Sum Dss C
0
Es Sum S Ch3
0
Es Sum S Nh2
0
Es Sum S Nh3
0
Es Sum Ss Nh
0
Es Sum Sss N
0
Jurs Dpsa 1
-235.044
Jurs Dpsa 3
18.5801
Jurs Fnsa 1
1
Jurs Fnsa 2
-0.35585
Jurs Fnsa 3
-0.07905
Jurs Fpsa 1
0
Jurs Fpsa 2
0
Jurs Fpsa 3
0
Jurs Pnsa 1
235.044
Jurs Pnsa 2
-83.6392
Jurs Pnsa 3
-18.5801
Jurs Ppsa 1
0
Jurs Ppsa 3
0
Jurs Wnsa 1
55.2457
Jurs Wnsa 2
-19.6589
Jurs Wnsa 3
-4.36715
Jurs Wpsa 1
0
Jurs Wpsa 3
0
Num Pi Bonds
0
Tcm Name En
GarIic
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
0.963
Admet Ext Ppb
-4.44959
Drug Likeness
0.495
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
2
Es Count Dds N
0
Es Count Ds Ch
2
Es Count Dss C
0
Es Count S Ch3
0
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
5
Rad Of Gyration
1.85086
Shadow Xyfrac
0.69861
Shadow Xzfrac
0.80143
Shadow Yzfrac
0.72082
Strain Energy
0.08
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
86.019
Molecular Sasa
253.39
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
8.70968
Shadow Ylength
4.53566
Shadow Zlength
3.6
Admet Bbb Level
4
Isomeric Smiles
C=CSC=C
Molecular Savol
229.643
Molecule Weight
86.17
Num Atom Classes
3
Num Bridge Bonds
0
Num H Acceptors
1
Num Repeat Units
0
Admet Ext Cyp2 D6
-2.49454
Admet Solubility
-0.864
Canonical Smiles
C=CSC=C
Herb Alias Names
Divinyl sulfideDivinyl thioetherethenylsulfanylethene627-51-0Ethene, 1,1'-thiobis-1,1'-THIOBISETHENEdiethenyl sulfide(ethenylsulfanyl)etheneUNII-CL87X0NVJA
Minimized Energy
-0.08
Molecular Weight
86.020
Molecular Volume
71.34
Molecular Weight
86.1554
Molecule Formula
C4H6S
Num Macro Chains
0
Molecular Formula
C4H6S
Molecular Formula
C4H6S
Molecular Formula
C4H6S
Num Rotatable Bonds
2
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
5
Num Explicit Bonds
4
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
0
Num Rotatable Bonds
2
Molecular Polar Sasa
45.208
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-1.147
Admet Ext Hepatotoxic
-2.96164
Admet Unknown Alog P98
0
Molecular Surface Area
108.89
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
0.178
Admet Ext Ppb Applicability#Md
10.695
Fda Maximum Daily Dose (Fdamdd)
0.032
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.5902
Admet Ext Ppb Applicability#Mdpvalue
0.643946
Molecular Fractional Polar Surface Area
0.232
Admet Ext Hepatotoxic Applicability#Md
7.5959
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.045965
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.961137
Quantitative Estimate Of Drug Likeness（Qed）
0.495