Relationship Network
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Herb: 2Ingredient: 1Links: 2
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 493
- Core Entity Id
- 3742
- Source Entity Count
- 1
- Preferred Name
- 2,3-dihydrothiophene
- Name En
- Pubchem Id
- 136880
- Smiles Canonical
- C1CSC=C1
- Molecular Formula
- C4H6S
- Molecular Weight
- 86.1590
- Inchikey
- OXBLVCZKDOZZOJ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
- Isomeric Smiles
- C1CSC=C1
- Cas Id
- 1120-59-8
- Ob Score
- 25.7770
- Mol Logp
- 1.6370
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4320
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2,3-Dihydrothiophene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,3-Dihydrothiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,3-Dihydrothiophene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,3-Dihydrothiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,3-dihydrothiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,3-dihydrothiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
1120-59-8
Role
alias
Source
HERB_v2
Preferred
No
Name
1120-59-8
Role
alias
Source
TCMBank
Preferred
No
Name
1120-59-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-thiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2,3-dihydro-thiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-thiole
Role
alias
Source
HERB_v2
Preferred
No
Name
2-thiole
Role
alias
Source
itcmdb_public
Preferred
No
Name
9WWU9T5GZH
Role
alias
Source
HERB_v2
Preferred
No
Name
9WWU9T5GZH
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID20149809
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID20149809
Role
alias
Source
itcmdb_public
Preferred
No
Name
Dihydro-2-(3H)-thiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
Dihydro-2-(3H)-thiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiophene, 2,3-dihydro-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiophene, 2,3-dihydro-
Role
alias
Source
TCMBank
Preferred
No
Name
Thiophene, 2,3-dihydro-
Role
alias
Source
itcmdb_public
Preferred
No
Name
dihydrothiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
dihydrothiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
thiol-ene
Role
alias
Source
HERB_v2
Preferred
No
Name
thiol-ene
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
1120-59-82,3-dihydro-thiophene2-thiole9WWU9T5GZHDTXSID20149809Dihydro-2-(3H)-thiopheneThiophene, 2,3-dihydro-dihydrothiophenethiol-ene
Cross References
Trusted external identifiers retained for this final record.
Cas
1120-59-8
Herb
HBIN004030HBIN046309
Npass
NPC170819
Tcmid
40713
Tcmsp
MOL005113
Sym Map
SMIT06916
Pub Chem
136880
Tcmbank
TCMBANKIN058647
Etcm Ingredient
2,3-Dihydrothiophene
Itcmdb Generated
ITX-INGREDIENT-C4B86DCE0D3D
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2
Mol Wt
86.15899999999998
Cas Id
1120-59-8
Smiles
C1CSC=C1
Mol Log P
1.637
Version
v1,v2
In Ch Ikey
OXBLVCZKDOZZOJ-UHFFFAOYSA-N
Ob Score
25.77725.7774527825.777453
Suppress
0
Num Hdonors
0
Drug Likeness
0.432
Num Hacceptors
1
Isomeric Smiles
C1CSC=C1
Molecule Weight
86.17
Canonical Smiles
C1CSC=C1
Herb Alias Names
1120-59-8Thiophene, 2,3-dihydro-DTXSID20149809dihydrothiophenethiol-ene2-thiole2,3-dihydro-thiophene9WWU9T5GZHDihydro-2-(3H)-thiophene
Molecular Weight
86.020
Molecular Weight
86.16 g/mol
Molecular Formula
C4H6S
Molecular Formula
C4H6S
Molecular Formula
C4H6S
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.031
Quantitative Estimate Of Drug Likeness（Qed）
0.432