6-oxo-2-sulfanyl-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonitrile

• ChemBase ID: 245239
• Molecular Formular: C7H3F3N2OS
• Molecular Mass: 220.1717296
• Monoisotopic Mass: 219.99181839
• SMILES: c1(c(C(F)(F)F)cc(=O)[nH]c1S)C#N
• Canonical SMILES: N#Cc1c(S)[nH]c(=O)cc1C(F)(F)F
• InChI: InChI=1S/C7H3F3N2OS/c8-7(9,10)4-1-5(13)12-6(14)3(4)2-11/h1H,(H2,12,13,14)
• InChIKey: RECUJTRTRXDLFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-2-sulfanyl-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-oxo-2-sulfanyl-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 2-mercapto-6-oxo-4-(trifluoromethyl)-1,6-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD01416830
• PubChem SID: 164301149
• PubChem CID: 2526658

CALCULATED PROPERTIES

• Acid pKa: 4.5590715
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.18720318
• LogD (pH = 7.4): -0.8690246
• Log P: 0.9338156
• Molar Refractivity: 55.6438 cm^3
• Polarizability: 16.15688 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 250 - 252°C
• Hydrophobicity(logP): 0.906

Product Information

• Purity: 95%