methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)acetate

• ChemBase ID: 115946
• Molecular Formular: C8H10N2O3S
• Molecular Mass: 214.2416
• Monoisotopic Mass: 214.04121319
• SMILES: c1(c(=O)[nH]c(=S)[nH]c1C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(C)[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C8H10N2O3S/c1-4-5(3-6(11)13-2)7(12)10-8(14)9-4/h3H2,1-2H3,(H2,9,10,12,14)
• InChIKey: LVLJUGZMVXFFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
• IUPAC Traditional name: methyl 2-(4-methyl-6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-5-yl)acetate
• Synonyms: methyl (6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate

Database IDs

• MDL Number: MFCD11899441
• PubChem SID: 162100773
• PubChem CID: 11367878

CALCULATED PROPERTIES

• Acid pKa: 8.0163965
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.09888278
• LogD (pH = 7.4): -0.1904617
• Log P: -0.09757726
• Molar Refractivity: 55.1719 cm^3
• Polarizability: 21.09133 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.317

Product Information

• Purity: 95%