1-(2,4-dimethyl-6-sulfanylpyrimidin-5-yl)ethan-1-one

• ChemBase ID: 253780
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: c1(c(c(nc(n1)C)C)C(=O)C)S
• Canonical SMILES: Cc1nc(C)c(c(n1)S)C(=O)C
• InChI: InChI=1S/C8H10N2OS/c1-4-7(5(2)11)8(12)10-6(3)9-4/h1-3H3,(H,9,10,12)
• InChIKey: HSVILJCLICGFSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,4-dimethyl-6-sulfanylpyrimidin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2,4-dimethyl-6-sulfanylpyrimidin-5-yl)ethanone
• Synonyms: 1-(4-mercapto-2,6-dimethylpyrimidin-5-yl)ethanone

Database IDs

• MDL Number: MFCD09702178
• PubChem SID: 164309690
• PubChem CID: 22110117

CALCULATED PROPERTIES

• Acid pKa: 7.274226
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9239476
• LogD (pH = 7.4): 0.5827847
• Log P: 0.93104815
• Molar Refractivity: 50.6643 cm^3
• Polarizability: 18.877468 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.45

Product Information

• Purity: 95%