1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethan-1-one

• ChemBase ID: 311243
• Molecular Formular: C11H14N2OS
• Molecular Mass: 222.30666
• Monoisotopic Mass: 222.08268408
• SMILES: c1(nc(cc(n1)C)C)SCC(=O)C1CC1
• Canonical SMILES: O=C(C1CC1)CSc1nc(C)cc(n1)C
• InChI: InChI=1S/C11H14N2OS/c1-7-5-8(2)13-11(12-7)15-6-10(14)9-3-4-9/h5,9H,3-4,6H2,1-2H3
• InChIKey: RBETWEFFJPQBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethan-1-one
• IUPAC Traditional name: 1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]ethanone
• Synonyms: 1-cyclopropyl-2-[(4,6-dimethylpyrimidin-2-yl)thio]ethanone

Database IDs

• CAS Number: 309280-14-6
• MDL Number: MFCD01627022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8916464
• LogD (pH = 7.4): 1.8955008
• Log P: 1.8955501
• Molar Refractivity: 61.7927 cm^3
• Polarizability: 23.698437 Å^3
• Polar Surface Area: 42.85 Å^2