2-methyl-1-(5-methylthiophen-2-yl)propan-1-one

• ChemBase编号: 311458
• 分子式: C9H12OS
• 平均质量: 168.25598
• 单一同位素质量: 168.060886
• SMILES: c1(sc(cc1)C)C(=O)C(C)C
• Canonical SMILES: Cc1ccc(s1)C(=O)C(C)C
• InChI: InChI=1S/C9H12OS/c1-6(2)9(10)8-5-4-7(3)11-8/h4-6H,1-3H3
• InChIKey: PFTMEBUEMCUIKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-1-(5-methylthiophen-2-yl)propan-1-one
• IUPAC传统名: 2-methyl-1-(5-methylthiophen-2-yl)propan-1-one
• 别名: 2-methyl-1-(5-methyl-2-thienyl)-1-propanone

登记号

• CAS号: 94199-67-4
• MDL号: MFCD01922926

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3331575
• LogD (pH = 7.4): 3.3331575
• Log P: 3.3331575
• 摩尔折射率: 47.6084 cm^3
• 极化性: 18.173185 Å^3
• 极化表面积: 17.07 Å^2