1-ethyl-2-sulfanyl-1,4-dihydropyrimidin-4-one

• ChemBase ID: 267176
• Molecular Formular: C6H8N2OS
• Molecular Mass: 156.20552
• Monoisotopic Mass: 156.03573389
• SMILES: n1c(n(ccc1=O)CC)S
• Canonical SMILES: CCn1ccc(=O)nc1S
• InChI: InChI=1S/C6H8N2OS/c1-2-8-4-3-5(9)7-6(8)10/h3-4H,2H2,1H3,(H,7,9,10)
• InChIKey: OCTAJTSAKZYCIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2-sulfanyl-1,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 1-ethyl-2-sulfanylpyrimidin-4-one
• Synonyms: 1-ethyl-2-sulfanyl-1,4-dihydropyrimidin-4-one

Database IDs

• MDL Number: MFCD16040147
• PubChem SID: 164323086
• PubChem CID: 13705432

CALCULATED PROPERTIES

• Acid pKa: 6.713575
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73173636
• LogD (pH = 7.4): 0.11805746
• Log P: 0.7556082
• Molar Refractivity: 42.4613 cm^3
• Polarizability: 15.850496 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 242 - 244°C
• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%