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

• ChemBase编号: 115946
• 分子式: C8H10N2O3S
• 平均质量: 214.2416
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: methyl 2-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)acetate
• IUPAC传统名: methyl 2-(4-methyl-6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-5-yl)acetate
• 别名: methyl (6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetate

登记号

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

理论计算性质

• Acid pKa: 8.0163965
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.09888278
• LogD (pH = 7.4): -0.1904617
• Log P: -0.09757726
• 摩尔折射率: 55.1719 cm^3
• 极化性: 21.09133 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 分配系数: -0.317

产品相关信息

• 纯度: 95%