5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid

C13H16ClNO2S — CID 114920127

IUPAC5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid
SMILESCC1CCCC(Sc2cc(C(=O)O)c(Cl)cn2)C1
InChIInChI=1S/C13H16ClNO2S/c1-8-3-2-4-9(5-8)18-12-6-10(13(16)17)11(14)7-15-12/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyLRYBETSJQTVNAR-UHFFFAOYSA-N
MW285.80 g/mol
LogP4.10
Rot. Bonds3

About 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid

5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 114920127) has the molecular formula C13H16ClNO2S and a molecular weight of 285.80 g/mol. Its IUPAC name is 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid
PubChem CID114920127
Molecular FormulaC13H16ClNO2S
Molecular Weight285.80 g/mol
Exact Mass285.06
IUPAC Name5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid
SMILESCC1CCCC(Sc2cc(C(=O)O)c(Cl)cn2)C1
InChIInChI=1S/C13H16ClNO2S/c1-8-3-2-4-9(5-8)18-12-6-10(13(16)17)11(14)7-15-12/h6-9H,2-5H2,1H3,(H,16,17)
InChIKeyLRYBETSJQTVNAR-UHFFFAOYSA-N
XLogP4.10
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.80
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-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

Related Compounds

6-methyl-4-(3-methylcyclohexyl)sulfanylpyridine-3-carboxylic acid
CID 81239015
5-chloro-2-[2-(3-methylcyclohexyl)ethylamino]pyridine-4-carboxylic acid
CID 114919693
4-methyl-2-(3-methylcyclohexyl)sulfanylpyrimidine-5-carboxylic acid
CID 83184965
5-chloro-2-[(3-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114920054
2-(3-methylcyclohexyl)sulfanylbenzoic acid
CID 62721517
5-chloro-2-[(2-methylcyclopentyl)amino]pyridine-4-carboxylic acid
CID 114919638
4-chloro-2-methyl-6-(3-methylcyclohexyl)sulfanylpyrimidine
CID 62722977
2,5-dichloro-N-[2-(3-methylcyclohexyl)ethyl]pyridine-4-carboxamide
CID 114918549
5-(3-methylcyclohexyl)sulfanyl-2-nitrobenzoic acid
CID 62720797
(3-methylcyclohexyl) 2,5-dichloropyridine-4-carboxylate
CID 114929192
5-bromo-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 63537993
5-amino-2-[(3-methylcyclohexyl)amino]pyridine-3-carboxylic acid
CID 114047011

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid (CID 114920127) is 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid is CC1CCCC(Sc2cc(C(=O)O)c(Cl)cn2)C1.
What is the InChIKey of 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is LRYBETSJQTVNAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2S/c1-8-3-2-4-9(5-8)18-12-6-10(13(16)17)11(14)7-15-12/h6-9H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid?
5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 285.80 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-methylcyclohexyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 114920127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).