2-(methylsulfanyl)-5-(trifluoromethyl)pyrimidine

• ChemBase ID: 811444
• Molecular Formular: C6H5F3N2S
• Molecular Mass: 194.1775096
• Monoisotopic Mass: 194.01255383
• SMILES: c1(cnc(nc1)SC)C(F)(F)F
• Canonical SMILES: CSc1ncc(cn1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2S/c1-12-5-10-2-4(3-11-5)6(7,8)9/h2-3H,1H3
• InChIKey: RDQBBHLMFHPEIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-5-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(methylsulfanyl)-5-(trifluoromethyl)pyrimidine
• Synonyms: 2-(METHYLSULFANYL)-5-(TRIFLUOROMETHYL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2345805
• LogD (pH = 7.4): 2.234587
• Log P: 2.2345872
• Molar Refractivity: 41.4009 cm^3
• Polarizability: 14.769753 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%