ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate

• ChemBase ID: 280304
• Molecular Formular: C8H7F3N2O2S
• Molecular Mass: 252.2135896
• Monoisotopic Mass: 252.01803313
• SMILES: c1(c(C(F)(F)F)nc(nc1)S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1C(F)(F)F)S
• InChI: InChI=1S/C8H7F3N2O2S/c1-2-15-6(14)4-3-12-7(16)13-5(4)8(9,10)11/h3H,2H2,1H3,(H,12,13,16)
• InChIKey: YVOZRBINFRMMKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-sulfanyl-4-(trifluoromethyl)pyrimidine-5-carboxylate
• Synonyms: ethyl 2-mercapto-4-(trifluoromethyl)pyrimidine-5-carboxylate

Database IDs

• MDL Number: MFCD03425966
• PubChem SID: 180665835
• PubChem CID: 2808056

CALCULATED PROPERTIES

• Acid pKa: 8.280467
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.44502
• LogD (pH = 7.4): 2.3941252
• Log P: 2.4457123
• Molar Refractivity: 53.0537 cm^3
• Polarizability: 19.324615 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.139

Product Information

• Purity: 95%