Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 3Ingredient: 1Target: 3Links: 6
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1045
- Core Entity Id
- 4355
- Source Entity Count
- 1
- Preferred Name
- 2,5-dimethylthiophene
- Name En
- Pubchem Id
- 12514
- Smiles Canonical
- CC1=CC=C(S1)C
- Molecular Formula
- C6H8S
- Molecular Weight
- 112.1970
- Inchikey
- GWQOOADXMVQEFT-UHFFFAOYSA-N
- Inchi
- InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
- Isomeric Smiles
- CC1=CC=C(S1)C
- Cas Id
- 638-02-8
- Ob Score
- 49.6375
- 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
2,5-Dimethylthiophene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dimethylthiophene
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2,5-Dimethylthiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2,5-Dimethylthiophene
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2,5-dimethylthiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2,5-dimethylthiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2,5-dimethyl-thiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2,5-dimethyl-thiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
638-02-8
Role
alias
Source
TCMBank
Preferred
No
Name
638-02-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
638-02-8
Role
alias
Source
HERB_v2
Preferred
No
Name
D188603_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
DTXSID2074295
Role
alias
Source
HERB_v2
Preferred
No
Name
DTXSID2074295
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-313-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
EINECS 211-313-9
Role
alias
Source
HERB_v2
Preferred
No
Name
EINECS 211-313-9
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00005452
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00005452
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC-60689
Role
alias
Source
HERB_v2
Preferred
No
Name
NSC-60689
Role
alias
Source
itcmdb_public
Preferred
No
Name
NSC60689
Role
alias
Source
TCMBank
Preferred
No
Name
Thiophene, 2,5-dimethyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiophene, 2,5-dimethyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Thiophene, 2,5-dimethyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-V6DDX6WB12
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-V6DDX6WB12
Role
alias
Source
itcmdb_public
Preferred
No
Name
V6DDX6WB12
Role
alias
Source
HERB_v2
Preferred
No
Name
V6DDX6WB12
Role
alias
Source
itcmdb_public
Preferred
No
Name
W515507_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
ZINC01690407
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2,5-dimethyl-thiophene638-02-8D188603_ALDRICHDTXSID2074295EINECS 211-313-9InChI=1/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2HMFCD00005452NSC-60689NSC60689Thiophene, 2,5-dimethyl-UNII-V6DDX6WB12V6DDX6WB12W515507_ALDRICHZINC01690407
Cross References
Trusted external identifiers retained for this final record.
Cas
638-02-8
Herb
HBIN004664
Tcmsp
MOL008370
Sym Map
SMIT09675
Pub Chem
12514
Tcmbank
TCMBANKIN010694
Etcm Ingredient
2,5-Dimethylthiophene
Itcmdb Generated
ITX-INGREDIENT-028DEB69B5A0
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C6H8S/c1-5-3-4-6(2)7-5/h3-4H,1-2H3
Mol Wt
112.197
Cas Id
638-02-8
Smiles
CC1=CC=C(S1)C
Mol Log P
2.36494
Version
v1,v2
In Ch Ikey
GWQOOADXMVQEFT-UHFFFAOYSA-N
Ob Score
49.63751149.6375114249.638
Suppress
0
Num Hdonors
0
Drug Likeness
0.483
Num Hacceptors
1
Isomeric Smiles
CC1=CC=C(S1)C
Molecule Weight
112.21
Canonical Smiles
CC1=CC=C(S1)C
Herb Alias Names
638-02-8Thiophene, 2,5-dimethyl-2,5-dimethyl-thiopheneUNII-V6DDX6WB12V6DDX6WB12MFCD00005452EINECS 211-313-9NSC-60689DTXSID2074295
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)
0.131
Quantitative Estimate Of Drug Likeness（Qed）
0.483