2-(benzylsulfanyl)-4-(trifluoromethyl)pyrimidine

• ChemBase ID: 95800
• Molecular Formular: C12H9F3N2S
• Molecular Mass: 270.2734696
• Monoisotopic Mass: 270.04385396
• SMILES: n1c(ccnc1SCc1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1ccnc(n1)SCc1ccccc1)(F)F
• InChI: InChI=1S/C12H9F3N2S/c13-12(14,15)10-6-7-16-11(17-10)18-8-9-4-2-1-3-5-9/h1-7H,8H2
• InChIKey: OBIPCIHWFZOVSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-4-(trifluoromethyl)pyrimidine
• IUPAC Traditional name: 2-(benzylsulfanyl)-4-(trifluoromethyl)pyrimidine
• Synonyms: 2-(benzylthio)-4-(trifluoromethyl)pyrimidine

Database IDs

• MDL Number: MFCD00209109
• PubChem SID: 162082449
• PubChem CID: 2780416

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.2411127
• LogD (pH = 7.4): 4.2411323
• Log P: 4.2411327
• Molar Refractivity: 65.6907 cm^3
• Polarizability: 24.119497 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true