4-phenyl-2-sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase ID: 59046
• Molecular Formular: C13H7F3N2S
• Molecular Mass: 280.2682896
• Monoisotopic Mass: 280.02820389
• SMILES: c1c(nc(c(c1c1ccccc1)C#N)S)C(F)(F)F
• Canonical SMILES: N#Cc1c(S)nc(cc1c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C13H7F3N2S/c14-13(15,16)11-6-9(8-4-2-1-3-5-8)10(7-17)12(19)18-11/h1-6H,(H,18,19)
• InChIKey: BOIILEUOUBUAHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-2-sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 4-phenyl-2-sulfanyl-6-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Mercapto-4-phenyl-6-(trifluoromethyl)-nicotinonitrile

Database IDs

• MDL Number: MFCD03422711
• PubChem SID: 162063809
• PubChem CID: 4066435

CALCULATED PROPERTIES

• Acid pKa: 6.8414164
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1916504
• LogD (pH = 7.4): 3.60095
• Log P: 4.2102585
• Molar Refractivity: 68.6839 cm^3
• Polarizability: 26.244675 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false