2-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid

• ChemBase ID: 245236
• Molecular Formular: C10H7F3N2O2S
• Molecular Mass: 276.2349896
• Monoisotopic Mass: 276.01803313
• SMILES: c1(c(nc(cc1C(F)(F)F)C)SCC(=O)O)C#N
• Canonical SMILES: N#Cc1c(SCC(=O)O)nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C10H7F3N2O2S/c1-5-2-7(10(11,12)13)6(3-14)9(15-5)18-4-8(16)17/h2H,4H2,1H3,(H,16,17)
• InChIKey: ZDUJNJUCHBLERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}acetic acid
• Synonyms: {[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]thio}acetic acid

Database IDs

• MDL Number: MFCD00741429
• PubChem SID: 164301146
• PubChem CID: 676114

CALCULATED PROPERTIES

• Acid pKa: 1.9335476
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2448466
• LogD (pH = 7.4): -1.5144633
• Log P: 1.8607239
• Molar Refractivity: 59.4925 cm^3
• Polarizability: 21.689476 Å^3
• Polar Surface Area: 73.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): 2.046

Product Information

• Purity: 95%