{[4-(methylsulfanyl)phenyl]methyl}(propyl)amine

• ChemBase编号: 312260
• 分子式: C11H17NS
• 平均质量: 195.32438
• 单一同位素质量: 195.10817055
• SMILES: c1(SC)ccc(cc1)CNCCC
• Canonical SMILES: CCCNCc1ccc(cc1)SC
• InChI: InChI=1S/C11H17NS/c1-3-8-12-9-10-4-6-11(13-2)7-5-10/h4-7,12H,3,8-9H2,1-2H3
• InChIKey: OGCRTPMXMKIFGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[4-(methylsulfanyl)phenyl]methyl}(propyl)amine
• IUPAC传统名: {[4-(methylsulfanyl)phenyl]methyl}(propyl)amine
• 别名: N-[4-(methylthio)benzyl]-1-propanamine

登记号

• CAS号: 893586-96-4
• MDL号: MFCD07407649

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.16875438
• LogD (pH = 7.4): 0.6704111
• Log P: 3.0391421
• 摩尔折射率: 61.3375 cm^3
• 极化性: 24.153265 Å^3
• 极化表面积: 12.03 Å^2