(prop-2-en-1-yl)(thiophen-3-ylmethyl)amine

• ChemBase编号: 312678
• 分子式: C8H11NS
• 平均质量: 153.24464
• 单一同位素质量: 153.06122036
• SMILES: c1(cscc1)CNCC=C
• Canonical SMILES: C=CCNCc1cscc1
• InChI: InChI=1S/C8H11NS/c1-2-4-9-6-8-3-5-10-7-8/h2-3,5,7,9H,1,4,6H2
• InChIKey: JWNAGJXSWZTSAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (prop-2-en-1-yl)(thiophen-3-ylmethyl)amine
• IUPAC传统名: prop-2-en-1-yl(thiophen-3-ylmethyl)amine
• 别名: N-(3-thienylmethyl)-2-propen-1-amine

登记号

• CAS号: 892592-88-0
• MDL号: MFCD07411608

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.8828979
• LogD (pH = 7.4): 0.71532756
• Log P: 2.0432863
• 摩尔折射率: 45.5745 cm^3
• 极化性: 17.62895 Å^3
• 极化表面积: 12.03 Å^2