5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbaldehyde

• ChemBase编号: 16427
• 分子式: C14H19NOS
• 平均质量: 249.37176
• 单一同位素质量: 249.11873523
• SMILES: C1(=CC(NC(C1)(C)C)(C)C)c1sc(cc1)C=O
• Canonical SMILES: O=Cc1ccc(s1)C1=CC(NC(C1)(C)C)(C)C
• InChI: InChI=1S/C14H19NOS/c1-13(2)7-10(8-14(3,4)15-13)12-6-5-11(9-16)17-12/h5-7,9,15H,8H2,1-4H3
• InChIKey: SCSNIOQJNLWHLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carbaldehyde
• 别名: 5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-thiophene-2-carbaldehyde

登记号

• MDL号: MFCD00507030
• PubChem SID: 160979734
• PubChem CID: 835709

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.077995464
• LogD (pH = 7.4): 0.85679024
• Log P: 3.1194985
• 摩尔折射率: 73.547 cm^3
• 极化性: 28.093328 Å^3
• 极化表面积: 29.1 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false