ethyl 6-oxo-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate

• ChemBase ID: 115750
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: c1(c(=O)[nH]c(nc1)S)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnc([nH]c1=O)S
• InChI: InChI=1S/C7H8N2O3S/c1-2-12-6(11)4-3-8-7(13)9-5(4)10/h3H,2H2,1H3,(H2,8,9,10,13)
• InChIKey: FQFSHLBWRUOCPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-2-sulfanyl-1,6-dihydropyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 4-oxo-2-sulfanyl-3H-pyrimidine-5-carboxylate
• Synonyms: 2-Mercapto-6-oxo-1,6-dihydro-pyrimidine-5-carboxylic acid ethyl ester

Database IDs

• MDL Number: MFCD09743156
• PubChem SID: 162100871
• PubChem CID: 735952

CALCULATED PROPERTIES

• Acid pKa: 6.5626483
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7677461
• LogD (pH = 7.4): 0.0793488
• Log P: 0.8011059
• Molar Refractivity: 48.21 cm^3
• Polarizability: 18.547031 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.396

Product Information

• Purity: 95+%