methyl 2-(6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-yl)acetate

• ChemBase ID: 250189
• Molecular Formular: C7H8N2O3S
• Molecular Mass: 200.21502
• Monoisotopic Mass: 200.02556313
• SMILES: [nH]1c(=S)[nH]c(cc1=O)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1cc(=O)[nH]c(=S)[nH]1
• InChI: InChI=1S/C7H8N2O3S/c1-12-6(11)3-4-2-5(10)9-7(13)8-4/h2H,3H2,1H3,(H2,8,9,10,13)
• InChIKey: OPVUEYDEWBEOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-oxo-2-sulfanylidene-1,2,3,6-tetrahydropyrimidin-4-yl)acetate
• IUPAC Traditional name: methyl 2-(6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-4-yl)acetate
• Synonyms: methyl (6-oxo-2-thioxo-1,2,3,6-tetrahydropyrimidin-4-yl)acetate

Database IDs

• MDL Number: MFCD07343862
• PubChem SID: 164306099
• PubChem CID: 7063826

CALCULATED PROPERTIES

• Acid pKa: 8.084188
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.26038355
• LogD (pH = 7.4): -0.3399232
• Log P: -0.25926656
• Molar Refractivity: 50.5838 cm^3
• Polarizability: 19.262962 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185 - 187°C
• Hydrophobicity(logP): -1.907

Product Information

• Purity: 95%