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

• ChemBase ID: 99201
• Molecular Formular: C13H7F3N2S
• Molecular Mass: 280.2682896
• Monoisotopic Mass: 280.02820389
• SMILES: n1c(c(c(cc1c1ccccc1)C(F)(F)F)C#N)S
• Canonical SMILES: N#Cc1c(S)nc(cc1C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H7F3N2S/c14-13(15,16)10-6-11(8-4-2-1-3-5-8)18-12(19)9(10)7-17/h1-6H,(H,18,19)
• InChIKey: HZBJUXYKUJPFFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-phenyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 6-phenyl-2-sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-Mercapto-6-phenyl-4-(trifluoromethyl)nicotinonitrile; 3-Cyano-6-phenyl-4-(trifluoromethyl)pyridine-2-thiol 97%

Database IDs

• CAS Number: 104960-49-8
• MDL Number: MFCD02180674
• PubChem SID: 162085491
• PubChem CID: 670418

CALCULATED PROPERTIES

• Acid pKa: 6.8253756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1909666
• LogD (pH = 7.4): 3.590279
• Log P: 4.2102585
• Molar Refractivity: 68.6839 cm^3
• Polarizability: 26.240921 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 181°C

Safety Information

• Storage Warning: Irritant