5-(oxan-2-yl)thiophene-2-carbaldehyde

• ChemBase编号: 307285
• 分子式: C10H12O2S
• 平均质量: 196.26608
• 单一同位素质量: 196.05580062
• SMILES: s1c(ccc1C=O)C1OCCCC1
• Canonical SMILES: O=Cc1ccc(s1)C1CCCCO1
• InChI: InChI=1S/C10H12O2S/c11-7-8-4-5-10(13-8)9-3-1-2-6-12-9/h4-5,7,9H,1-3,6H2
• InChIKey: APFLKYMBWVBWSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(oxan-2-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(oxan-2-yl)thiophene-2-carbaldehyde
• 别名: 5-(tetrahydro-2H-pyran-2-yl)thiophene-2-carbaldehyde

登记号

• CAS号: 915922-93-9
• MDL号: MFCD08059923

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.516979
• LogD (pH = 7.4): 2.516979
• Log P: 2.516979
• 摩尔折射率: 52.6953 cm^3
• 极化性: 20.079561 Å^3
• 极化表面积: 26.3 Å^2