(2-chloropyridin-4-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone

• ChemBase ID: 96712
• Molecular Formular: C13H7ClF3NOS
• Molecular Mass: 317.7139896
• Monoisotopic Mass: 316.98889719
• SMILES: S(c1cccc(c1)C(F)(F)F)C(=O)c1cc(ncc1)Cl
• Canonical SMILES: Clc1nccc(c1)C(=O)Sc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C13H7ClF3NOS/c14-11-6-8(4-5-18-11)12(19)20-10-3-1-2-9(7-10)13(15,16)17/h1-7H
• InChIKey: SYPOIXKZUCXNIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-chloropyridin-4-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• IUPAC Traditional name: (2-chloropyridin-4-yl)({[3-(trifluoromethyl)phenyl]sulfanyl})methanone
• Synonyms: 3-(trifluoromethyl)phenyl 2-chloropyridine-4-carbothioate

Database IDs

• MDL Number: MFCD00275123
• PubChem SID: 162083361
• PubChem CID: 2781956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5936327
• LogD (pH = 7.4): 4.5936337
• Log P: 4.5936337
• Molar Refractivity: 73.9871 cm^3
• Polarizability: 27.087078 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true