5-(3-hydroxyprop-1-yn-1-yl)thiophene-2-carbaldehyde

• ChemBase编号: 306548
• 分子式: C8H6O2S
• 平均质量: 166.19704
• 单一同位素质量: 166.00885043
• SMILES: s1c(C#CCO)ccc1C=O
• Canonical SMILES: OCC#Cc1ccc(s1)C=O
• InChI: InChI=1S/C8H6O2S/c9-5-1-2-7-3-4-8(6-10)11-7/h3-4,6,9H,5H2
• InChIKey: AWPCDKMFYZIYDB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 133665-84-6
• MDL号: MFCD08059722

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4375632
• LogD (pH = 7.4): 1.4375631
• Log P: 1.4375632
• 摩尔折射率: 41.7638 cm^3
• 极化性: 15.977115 Å^3
• 极化表面积: 37.3 Å^2