ITCMDBv1
IngredientID 2910

2-vinyl-4h-1,3-dithiin

C6H8S2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
2910
Core Entity Id
6423
Source Entity Count
1
Preferred Name
2-vinyl-4h-1,3-dithiin
Name En
Pubchem Id
133337
Smiles Canonical
C=C[C@@H]1SC=CCS1
Molecular Formula
C6H8S2
Molecular Weight
144.2640
Inchikey
XUKBDTUPIIADOP-UHFFFAOYSA-N
Inchi
InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
Isomeric Smiles
C=CC1SCC=CS1
Cas Id
Ob Score
Mol Logp
2.4922
Num H Donors
0
Num H Acceptors
2
Num Rotatable Bonds
1
Drug Likeness
0.5190
Polar Surface Area
50.6000
Molecular Volume
109.4100
Alogp
1.9790

Names

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

Name
2-Vinyl-4H-1,3-Dithiin
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-Vinyl-4H-1,3-dithiin
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Vinyl-4H-1,3-dithiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-vinyl-4h-1,3-dithiin
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-vinyl-4h-1,3-dithiin
Role
preferred
Source
HERB_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
1-Ethyltridecyl 3-bromobenzoate
Role
alias
Source
itcmdb_public
Preferred
No
Name
1-Ethyltridecyl 3-bromobenzoate
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethenyl-4H-1,3-dithiin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethenyl-4H-1,3-dithiin
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Vdtii
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Vdtii
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Vinyl-(4H)-1,3-dithiine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-Vinyl-4H-1,3-dithiine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ethenyl-4H-1,3-dithiine
Role
alias
Source
HERB_v2
Preferred
No
Name
2-ethenyl-4H-1,3-dithiine
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-vinyl-[4H]-1,3-dithin
Role
alias
Source
HERB_v2
Preferred
No
Name
2-vinyl-[4H]-1,3-dithin
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Bromobenzoic acid, 3-pentadecyl ester
Role
alias
Source
itcmdb_public
Preferred
No
Name
3-Bromobenzoic acid, 3-pentadecyl ester
Role
alias
Source
HERB_v2
Preferred
No
Name
80028-57-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
80028-57-5
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Ethenyl-1,3-Dithia-Cyclohex-5-Ene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-Ethenyl-1,3-dithia-cyclohex-5-ene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-ethenyl-1,3-dithia-cyclohex-5-ene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Vinyl-4H-1,2-dithiin
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-vinyl-4h-1,2-dithiin
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-Ethenyl-4H-1,3-dithiine, 9CI
Role
alias
Source
TCMBank
Preferred
No
Name
2-Vinyl-1,3-dithi-4-ene
Role
alias
Source
TCMBank
Preferred
No
Name
2-Vinyl-4H-1,3-dithin
Role
alias
Source
TCMBank
Preferred
No
Name
2-ethenyl-2,4-dihydro-1,3-dithiine
Role
alias
Source
TCMBank
Preferred
No
Name
2-vinyl-1,3-dithia-4-cyclohexene
Role
alias
Source
TCMBank
Preferred
No
Name
4H-1,3-Dithiin,2-ethenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
AC1L32KW
Role
alias
Source
TCMBank
Preferred
No
Name
AC1Q7FTG
Role
alias
Source
TCMBank
Preferred
No
Name
CTK5E7370
Role
alias
Source
TCMBank
Preferred
No
Name
DV 2
Role
alias
Source
TCMBank
Preferred
No
Name
H-1,3-Dithiin, 2-ethenyl-
Role
alias
Source
TCMBank
Preferred
No
Name
SCHEMBL1300233
Role
alias
Source
TCMBank
Preferred
No
Name
XUKBDTUPIIADOP-UHFFFAOYSA-N
Role
alias
Source
TCMBank
Preferred
No

Aliases

Additional names normalized into the restored final schema.

大蒜DA SUANGarIic1-Ethyltridecyl 3-bromobenzoate2-Ethenyl-4H-1,3-dithiin2-Vdtii2-Vinyl-(4H)-1,3-dithiine2-Vinyl-4H-1,3-dithiine2-ethenyl-4H-1,3-dithiine2-vinyl-[4H]-1,3-dithin3-Bromobenzoic acid, 3-pentadecyl ester80028-57-52-Ethenyl-1,3-Dithia-Cyclohex-5-Ene2-Vinyl-4H-1,2-dithiin2-Ethenyl-4H-1,3-dithiine, 9CI2-Vinyl-1,3-dithi-4-ene2-Vinyl-4H-1,3-dithin2-ethenyl-2,4-dihydro-1,3-dithiine2-vinyl-1,3-dithia-4-cyclohexene4H-1,3-Dithiin,2-ethenyl-AC1L32KWAC1Q7FTGCTK5E7370DV 2H-1,3-Dithiin, 2-ethenyl-SCHEMBL1300233XUKBDTUPIIADOP-UHFFFAOYSA-N

Cross References

Trusted external identifiers retained for this final record.

Cas
80028-57-5
Herb
HBIN006856HBIN005590HBIN006855HBIN006853
Npass
NPC202670
Tcmid
224953220432203
Tcmsp
MOL008371
Sym Map
SMIT18175SMIT19541SMIT09676
Pub Chem
133337
Tcmbank
TCMBANKIN035319TCMBANKIN018133TCMBANKIN045671TCMBANKIN058037
Etcm Ingredient
2-Vinyl-4H-1,3-dithiin2-Ethenyl-1,3-dithia-cyclohex-5-ene2-Vinyl-4H-1,2-dithiin
Itcmdb Generated
ITX-INGREDIENT-652DCA9313F3ITX-INGREDIENT-9B8192AFF454ITX-INGREDIENT-F7E0CFF69B2DITX-INGREDIENT-DDD351344CD5

Attributes

Merged source attributes and domain-specific metadata.

Ic
2.5
Jx
2.24428
Jy
2.33911
Bic
0.75257
Cic
0.5
Phi
2.43161
Sic
0.83333
Log D
1.979
Sc 0
8
Sc 1
8
Sc 2
9
Type
Other ingredients
Alog P
1.979
Chi 0
5.81999
Chi 1
3.93185
Chi 2
2.91228
In Ch I
InChI=1S/C6H8S2/c1-2-6-7-4-3-5-8-6/h2-4,6H,1,5H2
Mol Wt
144.264
Pmi X
28.2819
Energy
7.46
Sc 3 C
1
Sc 3 P
10
Smiles
C1([H])=C([H])C([H])([H])S[C@]([H])(C([H])=C([H])[H])S1
Zagreb
34
Chi 3 C
0.20412
Chi 3 P
2.30209
Chi V 0
6.1731
Chi V 1
4.4705
Chi V 2
3.97042
Kappa 1
6.125
Kappa 2
3.11111
Kappa 3
1.79999
Mol Log P
2.4922
Sc 3 Ch
0
Version
v1,v2
Alog P Mr
43.184
Chi 3 Ch
0
Dipole X
-0.26999
Dipole Y
-0.11272
Dipole Z
0.28759
Iac Mean
1.40563
In Ch Ikey
XUKBDTUPIIADOP-UHFFFAOYSA-N
Is Chiral
0
Suppress
0
Tcm Name
大蒜
Admet Bbb
0.458
Chi V 3 C
0.5
Chi V 3 P
3.31582
Es Sum D O
0
Es Sum T N
0
E Adj Equ
54.8575
E Adj Mag
75.0586
Hba Count
0
Hbd Count
0
Iac Total
22.4902
Jurs Rasa
1
Jurs Rncg
0.26527
Jurs Rncs
10.9916
Jurs Rpcg
0.84218
Jurs Rpcs
8.95006
Jurs Rpsa
0
Jurs Sasa
278.094
Jurs Tasa
278.094
Jurs Tpsa
0
Num Atoms
8
Num Bonds
8
Num Rings
1
Shadow Xy
38.0077
Shadow Xz
28.4225
Shadow Yz
19.5745
Shadow Nu
2.15107
Tcm Name2
DA SUAN
V Adj Equ
51.9218
V Adj Mag
64
Mol2 Path
/TCM_database/2003_3d_all/8887.mol2
Reference
2
Chi V 3 Ch
0
Dipole Mag
0.41025
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
6.17422
Kappa 2 Am
3.15066
Kappa 3 Am
1.83007
Num Hdonors
0
Num Chains
1
Num Rings3
0
Num Rings4
0
Num Rings5
0
Num Rings6
1
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
3.708
Es Sum Dds N
0
Es Sum Ds Ch
6.302
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
-183.416
Jurs Dpsa 3
22.4128
Jurs Fnsa 1
0.82977
Jurs Fnsa 2
-0.43422
Jurs Fnsa 3
-0.07604
Jurs Fpsa 1
0.17022
Jurs Fpsa 2
0.01462
Jurs Fpsa 3
0.00455
Jurs Pnsa 1
230.755
Jurs Pnsa 2
-120.753
Jurs Pnsa 3
-21.1459
Jurs Ppsa 1
47.3391
Jurs Ppsa 3
1.26692
Jurs Wnsa 1
64.1718
Jurs Wnsa 2
-33.5807
Jurs Wnsa 3
-5.88056
Jurs Wpsa 1
13.1648
Jurs Wpsa 3
0.35232
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
1.142
Es Sum Ss Nh2
0
Es Sum Sss Ch
0.597
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
1.979
Admet Ext Ppb
-7.25365
Drug Likeness
0.519
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
3
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
2
Num Fragments
1
Num Hydrogens
8
Num Ring Bonds
6
Organic Count
8
Rad Of Gyration
1.55438
Shadow Xyfrac
0.66032
Shadow Xzfrac
0.74901
Shadow Yzfrac
0.73153
Strain Energy
3.63
Es Count Ss Ch2
1
Es Count Ss Nh2
0
Es Count Sss Ch
1
Es Count Sss Nh
0
Es Count Ssss C
0
Es Count Ssss N
0
Molecular Mass
144.007
Molecular Sasa
310.782
Num Metal Atoms
0
Num Rings9 Plus
0
Shadow Xlength
9.03471
Shadow Ylength
6.37086
Shadow Zlength
4.20009
Admet Bbb Level
1
Isomeric Smiles
C=CC1SCC=CS1
Molecular Savol
285.616
Molecule Weight
144.28
Num Atom Classes
8
Num Bridge Bonds
0
Num H Acceptors
2
Num Repeat Units
0
Admet Ext Cyp2 D6
-4.02464
Admet Solubility
-2.273
Canonical Smiles
C=CC1SCC=CS1
Herb Alias Names
2-Vinyl-4H-1,3-dithiine80028-57-52-Ethenyl-4H-1,3-dithiin2-ethenyl-4H-1,3-dithiine2-Vdtii1-Ethyltridecyl 3-bromobenzoate2-Vinyl-(4H)-1,3-dithiine2-vinyl-[4H]-1,3-dithin3-Bromobenzoic acid, 3-pentadecyl ester
Minimized Energy
3.83
Molecular Weight
144.010
Molecular Volume
109.41
Molecular Weight
144.258
Num Macro Chains
0
Molecular Formula
C6H8S2
Molecular Formula
C6H8S2
Molecular Formula
C6H8S2
Num Rotatable Bonds
1
Num Aromatic Bonds
0
Num Aromatic Rings
0
Num Explicit Atoms
8
Num Explicit Bonds
8
Num Negative Atoms
0
Num Positive Atoms
0
Num Macro Residues
0
Num Ring Assemblies
1
Num Rotatable Bonds
1
Molecular Polar Sasa
73.7647
Num Bridge Head Atoms
0
Num Chain Assemblies
1
Num Meso Stereo Atoms
0
Molecular Solubility
-2.27
Admet Ext Hepatotoxic
-3.86705
Admet Unknown Alog P98
0
Molecular Surface Area
149.81
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
50.6
Admet Ext Cyp2 D6#Prediction
0
Molecular Fractional Polar Sasa
0.237
Admet Ext Ppb Applicability#Md
11.7167
Fda Maximum Daily Dose (Fdamdd)
0.735
Admet Ext Hepatotoxic#Prediction
1
Admet Ext Cyp2 D6 Applicability#Md
10.7909
Admet Ext Ppb Applicability#Mdpvalue
0.169554
Molecular Fractional Polar Surface Area
0.337
Admet Ext Hepatotoxic Applicability#Md
8.08569
Admet Ext Cyp2 D6 Applicability#Mdpvalue
0.032392
Admet Ext Hepatotoxic Applicability#Mdpvalue
0.86225
Quantitative Estimate Of Drug Likeness（Qed）
0.519