3-methyl-1-benzothiophene-2-carboxylic acid

C10H8O2S — CID 821868

IUPAC3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyYVKLUKXESFJRCE-UHFFFAOYSA-N
MW192.24 g/mol
LogP2.91
Rot. Bonds1

About 3-methyl-1-benzothiophene-2-carboxylic acid

3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 821868) has the molecular formula C10H8O2S and a molecular weight of 192.24 g/mol. Its IUPAC name is 3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID821868
Molecular FormulaC10H8O2S
Molecular Weight192.24 g/mol
Exact Mass192.02
IUPAC Name3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2ccccc12
InChIInChI=1S/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12)
InChIKeyYVKLUKXESFJRCE-UHFFFAOYSA-N
XLogP2.91
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 3-methyl-1-benzothiophene-2-carboxylic acid (CID 821868) is 3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2ccccc12.
What is the InChIKey of 3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is YVKLUKXESFJRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8O2S/c1-6-7-4-2-3-5-8(7)13-9(6)10(11)12/h2-5H,1H3,(H,11,12).
What are the key properties of 3-methyl-1-benzothiophene-2-carboxylic acid?
3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 821868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).