ethyl 2-(benzylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 801312
• Molecular Formular: C14H14N2O2S
• Molecular Mass: 274.33816
• Monoisotopic Mass: 274.0775987
• SMILES: c1(cnc(nc1)SCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)SCc1ccccc1
• InChI: InChI=1S/C14H14N2O2S/c1-2-18-13(17)12-8-15-14(16-9-12)19-10-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3
• InChIKey: YMLPUFDLAXJTPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(benzylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: 2-BENZYLSULFANYL-PYRIMIDINE-5-CARBOXYLIC ACID ETHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3377175
• LogD (pH = 7.4): 3.3377187
• Log P: 3.3377187
• Molar Refractivity: 76.8629 cm^3
• Polarizability: 29.317957 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%