6-ethyl-2-sulfanyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 118568
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: [nH]1c(nc(cc1=O)CC)S
• Canonical SMILES: CCc1cc(=O)[nH]c(n1)S
• InChI: InChI=1S/C6H8N2OS/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: GEDSLQYKIOAKQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-sulfanyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 6-ethyl-2-sulfanyl-3H-pyrimidin-4-one
• Synonyms: 6-ethyl-2-mercaptopyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD09034648
• PubChem SID: 162098602
• PubChem CID: 2730572

CALCULATED PROPERTIES

• Acid pKa: 6.7508473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.180456
• LogD (pH = 7.4): 0.5862007
• Log P: 1.2024226
• Molar Refractivity: 42.9611 cm^3
• Polarizability: 15.849842 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.888

Product Information

• Purity: 95+%