(6-chloropyridin-3-yl)({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone

• ChemBase ID: 96665
• Molecular Formular: C12H6ClF3N2OS
• Molecular Mass: 318.7020496
• Monoisotopic Mass: 317.98414616
• SMILES: S(c1ncc(cc1)C(F)(F)F)C(=O)c1ccc(nc1)Cl
• Canonical SMILES: Clc1ccc(cn1)C(=O)Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N2OS/c13-9-3-1-7(5-17-9)11(19)20-10-4-2-8(6-18-10)12(14,15)16/h1-6H
• InChIKey: GDFANTLPHSXRES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6-chloropyridin-3-yl)({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone
• IUPAC Traditional name: (6-chloropyridin-3-yl)({[5-(trifluoromethyl)pyridin-2-yl]sulfanyl})methanone
• Synonyms: 5-(trifluoromethyl)-2-pyridyl 6-chloropyridine-3-carbothioate

Database IDs

• MDL Number: MFCD00109206
• PubChem SID: 162083314
• PubChem CID: 2781884

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9683163
• LogD (pH = 7.4): 3.9703922
• Log P: 3.9704187
• Molar Refractivity: 72.1437 cm^3
• Polarizability: 26.296429 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true