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

• ChemBase ID: 96086
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: n1c(cc(c(c1S)C#N)C(F)(F)F)C
• Canonical SMILES: N#Cc1c(S)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
• InChIKey: SNXNHTJMLREHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 182127-92-0
• MDL Number: MFCD00486813; MFCD01313795
• PubChem SID: 162082735
• PubChem CID: 698569

CALCULATED PROPERTIES

• Acid pKa: 6.3278785
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2507832
• LogD (pH = 7.4): 1.3602282
• Log P: 2.308553
• Molar Refractivity: 48.5112 cm^3
• Polarizability: 17.335276 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221 - 223°C
• Hydrophobicity(logP): 2.521

Product Information

• Purity: 95%; 97%