(2-chloro-6-methylpyrimidin-4-yl)[(4-methylphenyl)sulfanyl]methanone

• ChemBase编号: 86706
• 分子式: C13H11ClN2OS
• 平均质量: 278.75724
• 单一同位素质量: 278.02806166
• SMILES: n1c(cc(nc1Cl)C)C(=O)Sc1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)SC(=O)c1cc(C)nc(n1)Cl
• InChI: InChI=1S/C13H11ClN2OS/c1-8-3-5-10(6-4-8)18-12(17)11-7-9(2)15-13(14)16-11/h3-7H,1-2H3
• InChIKey: PCJWILMBKUMLOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-6-methylpyrimidin-4-yl)[(4-methylphenyl)sulfanyl]methanone
• IUPAC传统名: (2-chloro-6-methylpyrimidin-4-yl)[(4-methylphenyl)sulfanyl]methanone
• 别名: 4-methylphenyl 2-chloro-6-methylpyrimidine-4-carbothioate

登记号

• MDL号: MFCD00205186
• PubChem SID: 162073822
• PubChem CID: 2799958

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9249175
• LogD (pH = 7.4): 3.9249177
• Log P: 3.9249177
• 摩尔折射率: 75.7278 cm^3
• 极化性: 28.631882 Å^3
• 极化表面积: 42.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true