1-(2,5-dimethylthiophen-3-yl)propan-1-one

• ChemBase编号: 307218
• 分子式: C9H12OS
• 平均质量: 168.25598
• 单一同位素质量: 168.060886
• SMILES: c1(c(sc(c1)C)C)C(=O)CC
• Canonical SMILES: CCC(=O)c1cc(sc1C)C
• InChI: InChI=1S/C9H12OS/c1-4-9(10)8-5-6(2)11-7(8)3/h5H,4H2,1-3H3
• InChIKey: FFXXALUAXRWQPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethylthiophen-3-yl)propan-1-one
• IUPAC传统名: 1-(2,5-dimethylthiophen-3-yl)propan-1-one
• 别名: 1-(2,5-dimethyl-3-thienyl)propan-1-one

登记号

• CAS号: 32427-84-2
• MDL号: MFCD08059888

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.3035927
• LogD (pH = 7.4): 3.3035927
• Log P: 3.3035927
• 摩尔折射率: 48.3061 cm^3
• 极化性: 18.090723 Å^3
• 极化表面积: 17.07 Å^2