2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid

C13H10ClNO2S — CID 43166621

IUPAC2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
SMILESCc1ccc(Sc2cc(C(=O)O)cc(Cl)n2)cc1
InChIInChI=1S/C13H10ClNO2S/c1-8-2-4-10(5-3-8)18-12-7-9(13(16)17)6-11(14)15-12/h2-7H,1H3,(H,16,17)
InChIKeyDSDKHIXFPLIGQP-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.89
Rot. Bonds3

About 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid

2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 43166621) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
PubChem CID43166621
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid
SMILESCc1ccc(Sc2cc(C(=O)O)cc(Cl)n2)cc1
InChIInChI=1S/C13H10ClNO2S/c1-8-2-4-10(5-3-8)18-12-7-9(13(16)17)6-11(14)15-12/h2-7H,1H3,(H,16,17)
InChIKeyDSDKHIXFPLIGQP-UHFFFAOYSA-N
XLogP3.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid (CID 43166621) is 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid is Cc1ccc(Sc2cc(C(=O)O)cc(Cl)n2)cc1.
What is the InChIKey of 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is DSDKHIXFPLIGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c1-8-2-4-10(5-3-8)18-12-7-9(13(16)17)6-11(14)15-12/h2-7H,1H3,(H,16,17).
What are the key properties of 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid?
2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 279.75 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(4-methylphenyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 43166621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).