2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid

C12H12O2S — CID 91881999

IUPAC2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid
SMILESCc1ccc2scc(C)c2c1CC(=O)O
InChIInChI=1S/C12H12O2S/c1-7-3-4-10-12(8(2)6-15-10)9(7)5-11(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyGJSDPDGWCIWWLV-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.15
Rot. Bonds2

About 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid

2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid (PubChem CID 91881999) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid
PubChem CID91881999
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid
SMILESCc1ccc2scc(C)c2c1CC(=O)O
InChIInChI=1S/C12H12O2S/c1-7-3-4-10-12(8(2)6-15-10)9(7)5-11(13)14/h3-4,6H,5H2,1-2H3,(H,13,14)
InChIKeyGJSDPDGWCIWWLV-UHFFFAOYSA-N
XLogP3.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-1-benzothiophen-4-ol
CID 91882001
4-(hydroxymethyl)-5-methyl-1-benzothiophen-3-ol
CID 131014621
2-(3-chloro-2,6-dimethylphenyl)acetic acid
CID 18401133
2-(6-bromo-2,3-dimethylphenyl)acetic acid
CID 84703622
2-(2-bromo-6-methylphenyl)acetic acid
CID 84736031
4-bromo-3-methyl-1-benzothiophen-5-ol
CID 131096785
2-(3-cyclopropyl-1-benzothiophen-4-yl)acetic acid
CID 84695893
2-(6-chloro-2-fluoro-3-methylphenyl)acetic acid
CID 2773689
2-(4,6-dihydroxy-1-benzothiophen-3-yl)acetic acid
CID 130274825
2-(5-hydroxy-1-benzothiophen-3-yl)acetic acid
CID 27808
2-[2-[(3-chlorophenyl)methyl]-4-methylthiophen-3-yl]acetic acid
CID 71774860
2-(2-methylthiophen-3-yl)acetic acid
CID 768693

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid?
The IUPAC name of 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid (CID 91881999) is 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid?
The canonical SMILES for 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid is Cc1ccc2scc(C)c2c1CC(=O)O.
What is the InChIKey of 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid?
The InChIKey is GJSDPDGWCIWWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-7-3-4-10-12(8(2)6-15-10)9(7)5-11(13)14/h3-4,6H,5H2,1-2H3,(H,13,14).
What are the key properties of 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid?
2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid has a molecular weight of 220.29 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1-benzothiophen-4-yl)acetic acid is sourced from PubChem (CID 91881999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).