methyl({3-[(4-methylphenyl)sulfanyl]propyl})amine

• ChemBase编号: 312284
• 分子式: C11H17NS
• 平均质量: 195.32438
• 单一同位素质量: 195.10817055
• SMILES: c1(SCCCNC)ccc(cc1)C
• Canonical SMILES: CNCCCSc1ccc(cc1)C
• InChI: InChI=1S/C11H17NS/c1-10-4-6-11(7-5-10)13-9-3-8-12-2/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: KTQNNOAWVALFCL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({3-[(4-methylphenyl)sulfanyl]propyl})amine
• IUPAC传统名: methyl({3-[(4-methylphenyl)sulfanyl]propyl})amine
• 别名: N-methyl-3-[(4-methylphenyl)thio]-1-propanamine

登记号

• MDL号: MFCD08691881

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5207544
• LogD (pH = 7.4): 0.034297258
• Log P: 2.7066627
• 摩尔折射率: 61.4971 cm^3
• 极化性: 24.076708 Å^3
• 极化表面积: 12.03 Å^2