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

• ChemBase ID: 86814
• Molecular Formular: C13H10ClNO2S
• Molecular Mass: 279.742
• Monoisotopic Mass: 279.01207725
• SMILES: S(c1ccc(cc1)OC)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: COc1ccc(cc1)SC(=O)c1ccnc(c1)Cl
• InChI: InChI=1S/C13H10ClNO2S/c1-17-10-2-4-11(5-3-10)18-13(16)9-6-7-15-12(14)8-9/h2-8H,1H3
• InChIKey: ZWTRCNXOLYDMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00277987
• PubChem SID: 162073930
• PubChem CID: 2800349

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5581129
• LogD (pH = 7.4): 3.5581138
• Log P: 3.5581138
• Molar Refractivity: 74.4766 cm^3
• Polarizability: 28.43788 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true