2-(tert-butylsulfanyl)ethan-1-amine

• ChemBase编号: 28576
• 分子式: C6H15NS
• 平均质量: 133.255
• 单一同位素质量: 133.09252049
• SMILES: C(SCCN)(C)(C)C
• Canonical SMILES: NCCSC(C)(C)C
• InChI: InChI=1S/C6H15NS/c1-6(2,3)8-5-4-7/h4-5,7H2,1-3H3
• InChIKey: NXALBHIRLFDURB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(tert-butylsulfanyl)ethan-1-amine
• IUPAC传统名: 2-(tert-butylsulfanyl)ethanamine
• 别名: 2-(tert-butylthio)ethylamine; 2-(tert-Butylthio)ethanamine; 2-(tert-butylsulfanyl)ethan-1-amine; 2-(tert-Butylthio)ethanamine

登记号

• CAS号: 22572-38-9
• MDL号: MFCD00235190
• PubChem SID: 160991883
• PubChem CID: 2774519

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -2.0954416
• LogD (pH = 7.4): -1.3248335
• Log P: 0.909536
• 摩尔折射率: 40.9979 cm^3
• 极化性: 16.388697 Å^3
• 极化表面积: 26.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.327

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C6H15NS

详细说明

Sigma Aldrich - CBR00019

Other Notes
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