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

C10H7FO2S — CID 4962406

IUPAC4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeySLKHVQZFOWEYQS-UHFFFAOYSA-N
MW210.23 g/mol
LogP3.05
Rot. Bonds1

About 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid

4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid (PubChem CID 4962406) has the molecular formula C10H7FO2S and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
PubChem CID4962406
Molecular FormulaC10H7FO2S
Molecular Weight210.23 g/mol
Exact Mass210.02
IUPAC Name4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid
SMILESCc1c(C(=O)O)sc2cccc(F)c12
InChIInChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13)
InChIKeySLKHVQZFOWEYQS-UHFFFAOYSA-N
XLogP3.05
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid?
The IUPAC name of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid (CID 4962406) is 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid.
What is the SMILES notation for 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid?
The canonical SMILES for 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid is Cc1c(C(=O)O)sc2cccc(F)c12.
What is the InChIKey of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid?
The InChIKey is SLKHVQZFOWEYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FO2S/c1-5-8-6(11)3-2-4-7(8)14-9(5)10(12)13/h2-4H,1H3,(H,12,13).
What are the key properties of 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid?
4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid has a molecular weight of 210.23 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-methyl-1-benzothiophene-2-carboxylic acid is sourced from PubChem (CID 4962406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).