5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde

• ChemBase编号: 306781
• 分子式: C10H10O2S
• 平均质量: 194.2502
• 单一同位素质量: 194.04015056
• SMILES: C(#CC(O)(C)C)c1sc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(s1)C#CC(O)(C)C
• InChI: InChI=1S/C10H10O2S/c1-10(2,12)6-5-8-3-4-9(7-11)13-8/h3-4,7,12H,1-2H3
• InChIKey: LAUBYRRXWVCNIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)thiophene-2-carbaldehyde

登记号

• CAS号: 915921-21-0
• MDL号: MFCD08059762

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1347148
• LogD (pH = 7.4): 2.1347146
• Log P: 2.1347148
• 摩尔折射率: 50.8208 cm^3
• 极化性: 19.638176 Å^3
• 极化表面积: 37.3 Å^2