Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 2Ingredient: 1Target: 1Links: 3
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 1927
- Core Entity Id
- 5331
- Source Entity Count
- 1
- Preferred Name
- 2-methylthiophene
- Name En
- Pubchem Id
- 11126
- Smiles Canonical
- CC1=CC=CS1
- Molecular Formula
- C5H6S
- Molecular Weight
- 98.1700
- Inchikey
- XQQBUAPQHNYYRS-UHFFFAOYSA-N
- Inchi
- InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
- Isomeric Smiles
- CC1=CC=CS1
- Cas Id
- 554-14-3
- Ob Score
- 35.8468
- Mol Logp
- 2.0565
- Num H Donors
- 0
- Num H Acceptors
- 1
- Num Rotatable Bonds
- 0
- Drug Likeness
- 0.4660
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
2-Methylthiophene
Role
Molecule_name
Source
SymMap_v2
Preferred
Yes
Name
2-METHYLTHIOPHENE
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
2-METHYLTHIOPHENE
Role
preferred
Source
TCMBank
Preferred
Yes
Name
2-Methylthiophene
Role
preferred
Source
SymMap_v2
Preferred
Yes
Name
2-methylthiophene
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
2-methylthiophene
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
2-Methylthiacyclopentadiene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-Methylthiacyclopentadiene
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-methyl thiophene
Role
alias
Source
HERB_v2
Preferred
No
Name
2-methyl thiophene
Role
alias
Source
itcmdb_public
Preferred
No
Name
25154-40-9
Role
alias
Source
itcmdb_public
Preferred
No
Name
25154-40-9
Role
alias
Source
HERB_v2
Preferred
No
Name
5-17-01-00324 (Beilstein Handbook Reference)
Role
alias
Source
TCMBank
Preferred
No
Name
554-14-3
Role
alias
Source
HERB_v2
Preferred
No
Name
554-14-3
Role
alias
Source
TCMBank
Preferred
No
Name
554-14-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
69360_FLUKA
Role
alias
Source
TCMBank
Preferred
No
Name
7115JAP77A
Role
alias
Source
HERB_v2
Preferred
No
Name
7115JAP77A
Role
alias
Source
itcmdb_public
Preferred
No
Name
AI3-15911
Role
alias
Source
TCMBank
Preferred
No
Name
BRN 0103734
Role
alias
Source
TCMBank
Preferred
No
Name
CCRIS 2936
Role
alias
Source
TCMBank
Preferred
No
Name
EINECS 209-063-0
Role
alias
Source
TCMBank
Preferred
No
Name
InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H
Role
alias
Source
TCMBank
Preferred
No
Name
M84208_ALDRICH
Role
alias
Source
TCMBank
Preferred
No
Name
MFCD00005451
Role
alias
Source
HERB_v2
Preferred
No
Name
MFCD00005451
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiophene, 2-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiophene, 2-methyl-
Role
alias
Source
TCMBank
Preferred
No
Name
Thiophene, 2-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
Thiophene, methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Thiophene, methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
ZINC02034789
Role
alias
Source
TCMBank
Preferred
No
Name
alpha-Methylthiophene
Role
alias
Source
TCMBank
Preferred
No
Aliases
Additional names normalized into the restored final schema.
2-Methylthiacyclopentadiene2-methyl thiophene25154-40-95-17-01-00324 (Beilstein Handbook Reference)554-14-369360_FLUKA7115JAP77AAI3-15911BRN 0103734CCRIS 2936EINECS 209-063-0InChI=1/C5H6S/c1-5-3-2-4-6-5/h2-4H,1HM84208_ALDRICHMFCD00005451Thiophene, 2-methyl-Thiophene, methyl-ZINC02034789alpha-Methylthiophene
Cross References
Trusted external identifiers retained for this final record.
Cas
554-14-3
Herb
HBIN006099
Tcmsp
MOL009150
Sym Map
SMIT10319
Pub Chem
11126
Tcmbank
TCMBANKIN029536
Etcm Ingredient
2-METHYLTHIOPHENE
Itcmdb Generated
ITX-INGREDIENT-F0F820B717DB
Attributes
Merged source attributes and domain-specific metadata.
Type
Other ingredients
In Ch I
InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3
Mol Wt
98.17000000000002
Cas Id
554-14-3
Smiles
CC1=CC=CS1
Mol Log P
2.05652
Version
v1,v2
In Ch Ikey
XQQBUAPQHNYYRS-UHFFFAOYSA-N
Ob Score
35.8467675835.84676835.847
Suppress
0
Num Hdonors
0
Drug Likeness
0.466
Num Hacceptors
1
Isomeric Smiles
CC1=CC=CS1
Molecule Weight
98.18
Canonical Smiles
CC1=CC=CS1
Herb Alias Names
554-14-3Thiophene, 2-methyl-2-methyl thiophene2-methyl-thiophene2-MethylthiacyclopentadieneMFCD000054517115JAP77A25154-40-9Thiophene, methyl-
Molecular Weight
98.020
Molecular Weight
98.17
Molecular Formula
C5H6S
Molecular Formula
C5H6S
Molecular Formula
C5H6S
Num Rotatable Bonds
0
Fda Maximum Daily Dose (Fdamdd)
0.073
Quantitative Estimate Of Drug Likeness（Qed）
0.466