4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde

• ChemBase编号: 307426
• 分子式: C8H6O2S
• 平均质量: 166.19704
• 单一同位素质量: 166.00885043
• SMILES: s1c(cc(C#CCO)c1)C=O
• Canonical SMILES: OCC#Cc1csc(c1)C=O
• InChI: InChI=1S/C8H6O2S/c9-3-1-2-7-4-8(5-10)11-6-7/h4-6,9H,3H2
• InChIKey: OHLMKJIMVBAUNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde
• 别名: 4-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde

登记号

• CAS号: 887405-37-0
• MDL号: MFCD08059972

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3051238
• LogD (pH = 7.4): 1.3051237
• Log P: 1.3051238
• 摩尔折射率: 41.9797 cm^3
• 极化性: 15.967463 Å^3
• 极化表面积: 37.3 Å^2