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

C13H12ClNO2S — CID 15945441

IUPAC2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride
SMILESCc1ccc(Sc2ncccc2C(=O)O)cc1.Cl
InChIInChI=1S/C13H11NO2S.ClH/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);1H
InChIKeyUZGKMIVSSYQNIJ-UHFFFAOYSA-N
MW281.76 g/mol
LogP3.66
Rot. Bonds3

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

2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride (PubChem CID 15945441) has the molecular formula C13H12ClNO2S and a molecular weight of 281.76 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride
PubChem CID15945441
Molecular FormulaC13H12ClNO2S
Molecular Weight281.76 g/mol
Exact Mass281.03
IUPAC Name2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride
SMILESCc1ccc(Sc2ncccc2C(=O)O)cc1.Cl
InChIInChI=1S/C13H11NO2S.ClH/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);1H
InChIKeyUZGKMIVSSYQNIJ-UHFFFAOYSA-N
XLogP3.66
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.76
LogP ≤ 53.66
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;hydrochloride?
The IUPAC name of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride (CID 15945441) is 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride is Cc1ccc(Sc2ncccc2C(=O)O)cc1.Cl.
What is the InChIKey of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride?
The InChIKey is UZGKMIVSSYQNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S.ClH/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);1H.
What are the key properties of 2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride?
2-(4-methylphenyl)sulfanylpyridine-3-carboxylic acid;hydrochloride has a molecular weight of 281.76 g/mol, XLogP of 3.66, 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;hydrochloride is sourced from PubChem (CID 15945441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).