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

• ChemBase ID: 115945
• Molecular Formular: C10H14N2O3S
• Molecular Mass: 242.29476
• Monoisotopic Mass: 242.07251332
• SMILES: n1(c(=O)c(c([nH]c1=S)C)CCC(=O)OC)C
• Canonical SMILES: Cc1c(CCC(=O)OC)c(=O)n(c(=S)[nH]1)C
• InChI: InChI=1S/C10H14N2O3S/c1-6-7(4-5-8(13)15-3)9(14)12(2)10(16)11-6/h4-5H2,1-3H3,(H,11,16)
• InChIKey: LQIQZBFEWZQDIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(3,6-dimethyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate
• IUPAC Traditional name: methyl 3-(1,4-dimethyl-6-oxo-2-sulfanylidene-3H-pyrimidin-5-yl)propanoate
• Synonyms: methyl 3-(3,6-dimethyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)propanoate

Database IDs

• MDL Number: MFCD17015106
• PubChem SID: 162101416
• PubChem CID: 52903628

CALCULATED PROPERTIES

• Acid pKa: 10.070799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57065594
• LogD (pH = 7.4): 0.5697522
• Log P: 0.57066745
• Molar Refractivity: 64.6696 cm^3
• Polarizability: 24.75557 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.032

Product Information

• Purity: 95%