6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid

C13H10ClNO2S — CID 63379837

IUPAC6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccccc1Sc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H10ClNO2S/c1-8-4-2-3-5-10(8)18-12-9(13(16)17)6-7-11(14)15-12/h2-7H,1H3,(H,16,17)
InChIKeyDXMZUNCCNDFSIF-UHFFFAOYSA-N
MW279.75 g/mol
LogP3.89
Rot. Bonds3

About 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid

6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid (PubChem CID 63379837) has the molecular formula C13H10ClNO2S and a molecular weight of 279.75 g/mol. Its IUPAC name is 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
PubChem CID63379837
Molecular FormulaC13H10ClNO2S
Molecular Weight279.75 g/mol
Exact Mass279.01
IUPAC Name6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
SMILESCc1ccccc1Sc1nc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H10ClNO2S/c1-8-4-2-3-5-10(8)18-12-9(13(16)17)6-7-11(14)15-12/h2-7H,1H3,(H,16,17)
InChIKeyDXMZUNCCNDFSIF-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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Related Compounds

6-chloro-2-phenylsulfanylpyridine-3-carboxylic acid
CID 63379834
2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 11644442
6-chloro-2-(5-methylpyrimidin-2-yl)sulfanylpyridine-3-carboxylic acid
CID 63379996
2-methyl-4-(2-methylphenyl)sulfanylbenzoic acid
CID 81293580
2-(4-tert-butylphenyl)sulfanyl-6-chloropyridine-3-carboxylic acid
CID 63537878
4,6-dimethyl-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid
CID 54896310
6-chloro-2-ethylsulfanylpyridine-3-carboxylic acid
CID 63380230
4-chloro-2-ethyl-5-methyl-6-(2-methylphenyl)sulfanylpyrimidine
CID 80977646
3-(2-methylphenyl)sulfanyl-2-nitrobenzoic acid
CID 115542640
3-chloro-2-(2-methylphenyl)sulfanyl-5-nitrobenzoic acid
CID 107191553
6-methyl-2-pyridin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62702619
6-methyl-2-pyrimidin-2-ylsulfanylpyridine-3-carboxylic acid
CID 62701272

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid (CID 63379837) is 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid is Cc1ccccc1Sc1nc(Cl)ccc1C(=O)O.
What is the InChIKey of 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid?
The InChIKey is DXMZUNCCNDFSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2S/c1-8-4-2-3-5-10(8)18-12-9(13(16)17)6-7-11(14)15-12/h2-7H,1H3,(H,16,17).
What are the key properties of 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid?
6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-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 6-chloro-2-(2-methylphenyl)sulfanylpyridine-3-carboxylic acid is sourced from PubChem (CID 63379837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).