(2-chloropyridin-4-yl)[(4-methylphenyl)sulfanyl]methanone

• ChemBase ID: 86813
• Molecular Formular: C13H10ClNOS
• Molecular Mass: 263.7426
• Monoisotopic Mass: 263.01716263
• SMILES: S(c1ccc(cc1)C)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Cc1ccc(cc1)SC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H10ClNOS/c1-9-2-4-11(5-3-9)17-13(16)10-6-7-15-12(14)8-10/h2-8H,1H3
• InChIKey: JJKUEWFMTPJZQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyridin-4-yl)[(4-methylphenyl)sulfanyl]methanone
• IUPAC Traditional name: (2-chloropyridin-4-yl)[(4-methylphenyl)sulfanyl]methanone
• Synonyms: 4-methylphenyl 2-chloropyridine-4-carbothioate

Database IDs

• MDL Number: MFCD00277985
• PubChem SID: 162073929
• PubChem CID: 2800348

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2292056
• LogD (pH = 7.4): 4.2292066
• Log P: 4.2292066
• Molar Refractivity: 73.0546 cm^3
• Polarizability: 27.672241 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true