[(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine

• ChemBase编号: 312659
• 分子式: C9H13NS
• 平均质量: 167.27122
• 单一同位素质量: 167.07687042
• SMILES: s1c(ccc1C)CNCC=C
• Canonical SMILES: Cc1ccc(s1)CNCC=C
• InChI: InChI=1S/C9H13NS/c1-3-6-10-7-9-5-4-8(2)11-9/h3-5,10H,1,6-7H2,2H3
• InChIKey: PRNNQJGGDNDFLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• IUPAC传统名: [(5-methylthiophen-2-yl)methyl](prop-2-en-1-yl)amine
• 别名: N-[(5-methyl-2-thienyl)methyl]-2-propen-1-amine

登记号

• CAS号: 893569-89-6
• MDL号: MFCD07406271

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.116769
• LogD (pH = 7.4): 1.4711093
• Log P: 2.8215866
• 摩尔折射率: 50.4149 cm^3
• 极化性: 19.394377 Å^3
• 极化表面积: 12.03 Å^2