2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid

C13H11NO2S — CID 725031

IUPAC2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(Sc2ncccc2C(=O)O)cc1
InChIInChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKeyVEZNUKVMXCLWMM-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.24
Rot. Bonds3

About 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid

2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 725031) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID725031
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccc(Sc2ncccc2C(=O)O)cc1
InChIInChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16)
InChIKeyVEZNUKVMXCLWMM-UHFFFAOYSA-N
XLogP3.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid (CID 725031) is 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid is Cc1ccc(Sc2ncccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is VEZNUKVMXCLWMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c1-9-4-6-10(7-5-9)17-12-11(13(15)16)3-2-8-14-12/h2-8H,1H3,(H,15,16).
What are the key properties of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid?
2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid has a molecular weight of 245.30 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 725031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).