1-(2-cyclopropyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 253767
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: n1c(c(c(nc1C1CC1)C)C(=O)C)S
• Canonical SMILES: CC(=O)c1c(C)nc(nc1S)C1CC1
• InChI: InChI=1S/C10H12N2OS/c1-5-8(6(2)13)10(14)12-9(11-5)7-3-4-7/h7H,3-4H2,1-2H3,(H,11,12,14)
• InChIKey: PUSRIXQYPUPNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyclopropyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-cyclopropyl-4-methyl-6-sulfanylpyrimidin-5-yl)ethanone
• Synonyms: 1-(2-cyclopropyl-4-mercapto-6-methylpyrimidin-5-yl)ethanone

Database IDs

• MDL Number: MFCD09802051
• PubChem SID: 164309677
• PubChem CID: 17476058

CALCULATED PROPERTIES

• Acid pKa: 7.363524
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6405066
• LogD (pH = 7.4): 1.3431042
• Log P: 1.6462452
• Molar Refractivity: 58.0635 cm^3
• Polarizability: 21.82847 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0

Product Information

• Purity: 95%