(2-chloro-6-methylpyrimidin-4-yl)(phenylsulfanyl)methanone

• ChemBase编号: 86704
• 分子式: C12H9ClN2OS
• 平均质量: 264.73066
• 单一同位素质量: 264.0124116
• SMILES: n1c(cc(nc1Cl)C)C(=O)Sc1ccccc1
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(=O)Sc1ccccc1
• InChI: InChI=1S/C12H9ClN2OS/c1-8-7-10(15-12(13)14-8)11(16)17-9-5-3-2-4-6-9/h2-7H,1H3
• InChIKey: RJSLKZOPTJPYIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-6-methylpyrimidin-4-yl)(phenylsulfanyl)methanone
• IUPAC传统名: (2-chloro-6-methylpyrimidin-4-yl)(phenylsulfanyl)methanone
• 别名: phenyl 2-chloro-6-methylpyrimidine-4-carbothioate

登记号

• MDL号: MFCD00205185
• PubChem SID: 162073820
• PubChem CID: 2799955

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4114962
• LogD (pH = 7.4): 3.4114962
• Log P: 3.4114962
• 摩尔折射率: 70.6866 cm^3
• 极化性: 26.871275 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