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

• ChemBase ID: 96087
• Molecular Formular: C9H6ClF3N2S
• Molecular Mass: 266.6705496
• Monoisotopic Mass: 265.98923154
• SMILES: n1c(c(c(cc1C)C(F)(F)F)C#N)SCCl
• Canonical SMILES: ClCSc1nc(C)cc(c1C#N)C(F)(F)F
• InChI: InChI=1S/C9H6ClF3N2S/c1-5-2-7(9(11,12)13)6(3-14)8(15-5)16-4-10/h2H,4H2,1H3
• InChIKey: VIRWYNOSGKHJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(chloromethyl)sulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(chloromethyl)sulfanyl]-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• Synonyms: 2-[(chloromethyl)thio]-6-methyl-4-(trifluoromethyl)nicotinonitrile

Database IDs

• MDL Number: MFCD00831548
• PubChem SID: 162082736
• PubChem CID: 2780945

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1534069
• LogD (pH = 7.4): 3.1534097
• Log P: 3.15341
• Molar Refractivity: 57.7475 cm^3
• Polarizability: 21.085222 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true