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

• ChemBase ID: 59048
• Molecular Formular: C14H9F3N2OS
• Molecular Mass: 310.2942696
• Monoisotopic Mass: 310.03876858
• SMILES: c1c(nc(c(c1c1ccc(cc1)OC)C#N)S)C(F)(F)F
• Canonical SMILES: N#Cc1c(S)nc(cc1c1ccc(cc1)OC)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2OS/c1-20-9-4-2-8(3-5-9)10-6-12(14(15,16)17)19-13(21)11(10)7-18/h2-6H,1H3,(H,19,21)
• InChIKey: UGPSHTSXPRYIGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422717
• PubChem SID: 162063811
• PubChem CID: 5016392

CALCULATED PROPERTIES

• Acid pKa: 6.818292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0329857
• LogD (pH = 7.4): 3.4278846
• Log P: 4.052587
• Molar Refractivity: 75.1471 cm^3
• Polarizability: 28.794836 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false