4-methyl-2-sulfanylidene-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 100334
• Molecular Formular: C8H5F3N2S
• Molecular Mass: 218.1989096
• Monoisotopic Mass: 218.01255383
• SMILES: [nH]1c(=S)c(c(cc1C(F)(F)F)C)C#N
• Canonical SMILES: N#Cc1c(C)cc([nH]c1=S)C(F)(F)F
• InChI: InChI=1S/C8H5F3N2S/c1-4-2-6(8(9,10)11)13-7(14)5(4)3-12/h2H,1H3,(H,13,14)
• InChIKey: AVJUGRADFNKISA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-sulfanylidene-6-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 4-methyl-2-sulfanylidene-6-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 1,2-Dihydro-4-methyl-2-thioxo-6-(trifluoromethyl)pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD00470224
• PubChem SID: 162086997
• PubChem CID: 1415468

CALCULATED PROPERTIES

• Acid pKa: 9.171959
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7622305
• LogD (pH = 7.4): 1.7558681
• Log P: 1.7623124
• Molar Refractivity: 51.8924 cm^3
• Polarizability: 18.004759 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant