Relationship Network
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Herb: 1Ingredient: 1Links: 1
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 3418
- Core Entity Id
- 6985
- Source Entity Count
- 1
- Preferred Name
- 3,4-dimethylthiophene
- Name En
- Pubchem Id
- 79089
- Smiles Canonical
- CC1=CSC=C1C
- Molecular Formula
- C6H8S
- Molecular Weight
- 112.1970
- Inchikey
- GPSFYJDZKSRMKZ-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
- Isomeric Smiles
- CC1=CSC=C1C
- Cas Id
- 632-15-5
- Ob Score
- 84.3700
- Mol Logp
- 2.3649
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4830
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
3,4-Dimethylthiophene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dimethylthiophene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
3,4-Dimethylthiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
3,4-Dimethylthiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
3,4-dimethylthiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
3,4-dimethylthiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
3,4-dimethyl thiophene
Role
alias
Source
TCMBank
Preferred
No
Name
3,4-dimethyl-thiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
3,4-dimethyl-thiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
632-15-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
632-15-5
Role
alias
Source
HERB_v2
Preferred
No
Name
632-15-5
Role
alias
Source
TCMBank
Preferred
No
Name
96Q084Q43E
Role
alias
Source
HERB_v2
Preferred
No
Name
96Q084Q43E
Role
alias
Source
itcmdb_public
Preferred
No
Name
CHEBI:89511
Role
alias
Source
HERB_v2
Preferred
No
Name
CHEBI:89511
Role
alias
Source
itcmdb_public
Preferred
No
Name
DTXSID40212549
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID40212549
Role
alias
Source
itcmdb_public
Preferred
No
Name
EC-000.1634
Role
alias
Source
TCMBank
Preferred
No
Name
FEMA NO. 4645
Role
alias
Source
HERB_v2
Preferred
No
Name
FEMA NO. 4645
Role
alias
Source
itcmdb_public
Preferred
No
Name
MFCD01764731
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD01764731
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiophene, 3,4-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiophene, 3,4-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Thiophene, 3,4-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-96Q084Q43E
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-96Q084Q43E
Role
alias
Source
HERB_v2
Preferred
No
Name
ZINC02383464
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
3,4-dimethyl thiophene3,4-dimethyl-thiophene632-15-596Q084Q43ECHEBI:89511DTXSID40212549EC-000.1634FEMA NO. 4645MFCD01764731Thiophene, 3,4-dimethyl-UNII-96Q084Q43EZINC02383464
Cross References
Trusted external identifiers retained for this final record.
Cas
632-15-5
Herb
HBIN007457
Npass
NPC221178
Tcmid
34672
Tcmsp
MOL008374
Sym Map
SMIT09679
Pub Chem
79089
Tcmbank
TCMBANKIN032484
Etcm Ingredient
3,4-Dimethylthiophene
Itcmdb Generated
ITX-INGREDIENT-D9FB0ABC1E58
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H8S/c1-5-3-7-4-6(5)2/h3-4H,1-2H3
Mol Wt
112.197
Cas Id
632-15-5
Smiles
CC1=CSC=C1C
Mol Log P
2.36494
Version
v1,v2
In Ch Ikey
GPSFYJDZKSRMKZ-UHFFFAOYSA-N
Ob Score
84.3784.370379
Suppress
0
Num Hdonors
0
Drug Likeness
0.483
Num Hacceptors
1
Isomeric Smiles
CC1=CSC=C1C
Molecule Weight
112.21
Canonical Smiles
CC1=CSC=C1C
Herb Alias Names
632-15-5Thiophene, 3,4-dimethyl-3,4-dimethyl-thiopheneUNII-96Q084Q43EMFCD0176473196Q084Q43EFEMA NO. 4645CHEBI:89511DTXSID40212549
Molecular Weight
112.030
Molecular Weight
112.19
Molecular Formula
C6H8S
Molecular Formula
C6H8S
Molecular Formula
C6H8S
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.231
Quantitative Estimate Of Drug Likeness（Qed）
0.483