(5,6-dichloropyridin-3-yl)[(4-methoxyphenyl)sulfanyl]methanone

• ChemBase ID: 86572
• Molecular Formular: C13H9Cl2NO2S
• Molecular Mass: 314.18706
• Monoisotopic Mass: 312.97310489
• SMILES: n1cc(cc(c1Cl)Cl)C(=O)Sc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)SC(=O)c1cnc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H9Cl2NO2S/c1-18-9-2-4-10(5-3-9)19-13(17)8-6-11(14)12(15)16-7-8/h2-7H,1H3
• InChIKey: XZJKIOHNJBPVSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5,6-dichloropyridin-3-yl)[(4-methoxyphenyl)sulfanyl]methanone
• IUPAC Traditional name: (5,6-dichloropyridin-3-yl)[(4-methoxyphenyl)sulfanyl]methanone
• Synonyms: 4-methoxyphenyl 5,6-dichloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00126314
• PubChem SID: 162073688
• PubChem CID: 2799428

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.1621585
• LogD (pH = 7.4): 4.1621585
• Log P: 4.1621585
• Molar Refractivity: 79.2814 cm^3
• Polarizability: 30.394478 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true