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

• ChemBase ID: 13033
• Molecular Formular: C8H7F3N2O2S
• Molecular Mass: 252.2135896
• Monoisotopic Mass: 252.01803313
• SMILES: c1c(nc(nc1C(F)(F)F)SCC(=O)O)C
• Canonical SMILES: OC(=O)CSc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C8H7F3N2O2S/c1-4-2-5(8(9,10)11)13-7(12-4)16-3-6(14)15/h2H,3H2,1H3,(H,14,15)
• InChIKey: CFISBGQUGUUNRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetic acid
• Synonyms: (4-Methyl-6-trifluoromethyl-pyrimidin-2-yl-sulfanyl)-acetic acid

Database IDs

• MDL Number: MFCD01105471
• PubChem SID: 160976340
• PubChem CID: 610353

CALCULATED PROPERTIES

• Acid pKa: 3.2302213
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.36794952
• LogD (pH = 7.4): -1.5286431
• Log P: 1.6658732
• Molar Refractivity: 51.8526 cm^3
• Polarizability: 19.06312 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false