6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid

C13H9F2NO2S — CID 142714106

IUPAC6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(Sc2ccc(F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C13H9F2NO2S/c1-7-2-5-11(16-12(7)13(17)18)19-8-3-4-9(14)10(15)6-8/h2-6H,1H3,(H,17,18)
InChIKeyKBYHNLKUNBLJGU-UHFFFAOYSA-N
MW281.28 g/mol
LogP3.52
Rot. Bonds3

About 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid

6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid (PubChem CID 142714106) has the molecular formula C13H9F2NO2S and a molecular weight of 281.28 g/mol. Its IUPAC name is 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid
PubChem CID142714106
Molecular FormulaC13H9F2NO2S
Molecular Weight281.28 g/mol
Exact Mass281.03
IUPAC Name6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid
SMILESCc1ccc(Sc2ccc(F)c(F)c2)nc1C(=O)O
InChIInChI=1S/C13H9F2NO2S/c1-7-2-5-11(16-12(7)13(17)18)19-8-3-4-9(14)10(15)6-8/h2-6H,1H3,(H,17,18)
InChIKeyKBYHNLKUNBLJGU-UHFFFAOYSA-N
XLogP3.52
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.28
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid?
The IUPAC name of 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid (CID 142714106) is 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid?
The canonical SMILES for 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid is Cc1ccc(Sc2ccc(F)c(F)c2)nc1C(=O)O.
What is the InChIKey of 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid?
The InChIKey is KBYHNLKUNBLJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F2NO2S/c1-7-2-5-11(16-12(7)13(17)18)19-8-3-4-9(14)10(15)6-8/h2-6H,1H3,(H,17,18).
What are the key properties of 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid?
6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid has a molecular weight of 281.28 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluorophenyl)sulfanyl-3-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 142714106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).