4-(chloromethyl)-5-methyl-1,3-thiazole

• ChemBase编号: 309549
• 分子式: C5H6ClNS
• 平均质量: 147.62584
• 单一同位素质量: 146.99094788
• SMILES: c1(ncsc1C)CCl
• Canonical SMILES: Cc1scnc1CCl
• InChI: InChI=1S/C5H6ClNS/c1-4-5(2-6)7-3-8-4/h3H,2H2,1H3
• InChIKey: PQPUSUPRKZMMFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(chloromethyl)-5-methyl-1,3-thiazole
• IUPAC传统名: 4-(chloromethyl)-5-methyl-1,3-thiazole
• 别名: 4-(chloromethyl)-5-methyl-1,3-thiazole

登记号

• MDL号: MFCD19235476

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.9459636
• LogD (pH = 7.4): 1.9466052
• Log P: 1.9466134
• 摩尔折射率: 35.6674 cm^3
• 极化性: 13.59079 Å^3
• 极化表面积: 12.89 Å^2