3-(6-methyl-1-benzothiophen-3-yl)propanoic acid

C12H12O2S — CID 57310358

IUPAC3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
SMILESCc1ccc2c(CCC(=O)O)csc2c1
InChIInChI=1S/C12H12O2S/c1-8-2-4-10-9(3-5-12(13)14)7-15-11(10)6-8/h2,4,6-7H,3,5H2,1H3,(H,13,14)
InChIKeyJVOXAGQQCBGNPZ-UHFFFAOYSA-N
MW220.29 g/mol
LogP3.23
Rot. Bonds3

About 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid

3-(6-methyl-1-benzothiophen-3-yl)propanoic acid (PubChem CID 57310358) has the molecular formula C12H12O2S and a molecular weight of 220.29 g/mol. Its IUPAC name is 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
PubChem CID57310358
Molecular FormulaC12H12O2S
Molecular Weight220.29 g/mol
Exact Mass220.06
IUPAC Name3-(6-methyl-1-benzothiophen-3-yl)propanoic acid
SMILESCc1ccc2c(CCC(=O)O)csc2c1
InChIInChI=1S/C12H12O2S/c1-8-2-4-10-9(3-5-12(13)14)7-15-11(10)6-8/h2,4,6-7H,3,5H2,1H3,(H,13,14)
InChIKeyJVOXAGQQCBGNPZ-UHFFFAOYSA-N
XLogP3.23
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.29
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-bromo-1-benzothiophen-3-yl)propanoic acid
CID 117121877
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
methyl 2-(6-methyl-1-benzothiophen-3-yl)acetate
CID 58828756
N-[(6-methyl-1-benzothiophen-3-yl)methyl]ethanamine
CID 117185619
3-(2,4-dimethylphenyl)propanoic acid
CID 3870217
3-(2-fluoro-5-methylphenyl)propanoic acid
CID 46737563
2-(2-carboxyethyl)-5-methylbenzoic acid
CID 82158434
3-(2-amino-5-methylphenyl)propanoic acid
CID 83852984
1-(6-methyl-1-benzothiophen-3-yl)propan-1-one
CID 20738609
3-(ethylsulfanylmethyl)-6-methyl-1-benzothiophene
CID 117185621
6-methyl-3-(propan-2-ylsulfonylmethyl)-1-benzothiophene
CID 117185600
3-[5-methyl-2-(methylamino)phenyl]propanoic acid
CID 20546910

Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid?
The IUPAC name of 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid (CID 57310358) is 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid.
What is the SMILES notation for 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid?
The canonical SMILES for 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid is Cc1ccc2c(CCC(=O)O)csc2c1.
What is the InChIKey of 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid?
The InChIKey is JVOXAGQQCBGNPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O2S/c1-8-2-4-10-9(3-5-12(13)14)7-15-11(10)6-8/h2,4,6-7H,3,5H2,1H3,(H,13,14).
What are the key properties of 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid?
3-(6-methyl-1-benzothiophen-3-yl)propanoic acid has a molecular weight of 220.29 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-1-benzothiophen-3-yl)propanoic acid is sourced from PubChem (CID 57310358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).