5,6-dimethyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 115530
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: [nH]1c(=O)c(c(nc1S)C)C
• Canonical SMILES: Cc1nc(S)[nH]c(=O)c1C
• InChI: InChI=1S/C6H8N2OS/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
• InChIKey: MEAKRQUSGACTFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 2-mercapto-5,6-dimethylpyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD11986610
• PubChem SID: 162100329
• PubChem CID: 2736249

CALCULATED PROPERTIES

• Acid pKa: 6.7485647
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0533721
• LogD (pH = 7.4): 0.457919
• Log P: 1.0754507
• Molar Refractivity: 42.7942 cm^3
• Polarizability: 15.849851 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.67

Product Information

• Purity: 95+%