2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid

C12H6ClF2NO2S — CID 43167548

IUPAC2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C12H6ClF2NO2S/c13-10-3-6(12(17)18)4-11(16-10)19-9-2-1-7(14)5-8(9)15/h1-5H,(H,17,18)
InChIKeyLMJRWVCACPRXSQ-UHFFFAOYSA-N
MW301.70 g/mol
LogP3.86
Rot. Bonds3

About 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid

2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid (PubChem CID 43167548) has the molecular formula C12H6ClF2NO2S and a molecular weight of 301.70 g/mol. Its IUPAC name is 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid
PubChem CID43167548
Molecular FormulaC12H6ClF2NO2S
Molecular Weight301.70 g/mol
Exact Mass300.98
IUPAC Name2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid
SMILESO=C(O)c1cc(Cl)nc(Sc2ccc(F)cc2F)c1
InChIInChI=1S/C12H6ClF2NO2S/c13-10-3-6(12(17)18)4-11(16-10)19-9-2-1-7(14)5-8(9)15/h1-5H,(H,17,18)
InChIKeyLMJRWVCACPRXSQ-UHFFFAOYSA-N
XLogP3.86
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.70
LogP ≤ 53.86
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

2-Chloro-6-(methylsulfanyl)pyridine-4-carboxylic acid
CID 61023609
2-Chloro-6-fluoropyridine-4-carboxylic acid
CID 72211838
2-Chloro-5-fluoro-6-(p-tolylthio)nicotinic acid
CID 85612119
2-Chloro-6-(trifluoromethyl)pyridine-4-carboxylic acid;2-methylsulfanyl-6-(trifluoromethyl)pyridine-4-carboxylic acid
CID 159666589
6-Chloro-3-fluoro-2-methylsulfonylpyridine-4-carboxylic acid
CID 172241441
6-Chloro-3-fluoro-2-methylsulfanylpyridine-4-carboxylic acid
CID 172241470
2-(2-Fluorophenyl)sulfanylpyridine-4-carboxylic acid
CID 28401369
2-(4-Fluorophenyl)sulfanylpyridine-4-carboxylic acid
CID 28401387
3-Chloro-6-(3,4-difluorophenyl)sulfanylpyridine-2-carboxylic acid
CID 43167451
2-(3,4-Difluorophenyl)sulfanylpyridine-4-carboxylic acid
CID 43236178
2-(2,4-Difluorophenyl)sulfanylpyridine-4-carboxylic acid
CID 43236179
2-Chloro-6-(2-fluorophenyl)sulfanylpyridine-4-carboxylic acid
CID 43343505

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid?
The IUPAC name of 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid (CID 43167548) is 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid.
What is the SMILES notation for 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid?
The canonical SMILES for 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid is O=C(O)c1cc(Cl)nc(Sc2ccc(F)cc2F)c1.
What is the InChIKey of 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid?
The InChIKey is LMJRWVCACPRXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6ClF2NO2S/c13-10-3-6(12(17)18)4-11(16-10)19-9-2-1-7(14)5-8(9)15/h1-5H,(H,17,18).
What are the key properties of 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid?
2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid has a molecular weight of 301.70 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(2,4-difluorophenyl)sulfanylpyridine-4-carboxylic acid is sourced from PubChem (CID 43167548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).