2-(phenylsulfanyl)-5-(trifluoromethyl)pyridine

• ChemBase ID: 95903
• Molecular Formular: C12H8F3NS
• Molecular Mass: 255.2588296
• Monoisotopic Mass: 255.03295492
• SMILES: n1c(ccc(c1)C(F)(F)F)Sc1ccccc1
• Canonical SMILES: FC(c1ccc(nc1)Sc1ccccc1)(F)F
• InChI: InChI=1S/C12H8F3NS/c13-12(14,15)9-6-7-11(16-8-9)17-10-4-2-1-3-5-10/h1-8H
• InChIKey: SNYHYHKTEPYCBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylsulfanyl)-5-(trifluoromethyl)pyridine
• IUPAC Traditional name: 2-(phenylsulfanyl)-5-(trifluoromethyl)pyridine
• Synonyms: 2-(phenylthio)-5-(trifluoromethyl)pyridine

Database IDs

• MDL Number: MFCD01570518
• PubChem SID: 162082552
• PubChem CID: 2780613

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.416564
• LogD (pH = 7.4): 4.416628
• Log P: 4.416629
• Molar Refractivity: 62.8724 cm^3
• Polarizability: 23.092852 Å^3
• Polar Surface Area: 12.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true