5-methyl-4-phenylpyrimidine-2-thiol

• ChemBase编号: 309808
• 分子式: C11H10N2S
• 平均质量: 202.2755
• 单一同位素质量: 202.05646933
• SMILES: n1c(c(cnc1S)C)c1ccccc1
• Canonical SMILES: Sc1ncc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C11H10N2S/c1-8-7-12-11(14)13-10(8)9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
• InChIKey: AFFDJFDQEJGFDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-phenylpyrimidine-2-thiol
• IUPAC传统名: 5-methyl-4-phenylpyrimidine-2-thiol
• 别名: 5-methyl-4-phenyl-2-pyrimidinethiol

登记号

• MDL号: MFCD01689264

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3681953
• LogD (pH = 7.4): 3.3665612
• Log P: 3.3682258
• 摩尔折射率: 60.4835 cm^3
• 极化性: 24.387856 Å^3
• 极化表面积: 25.78 Å^2