3-(methanesulfonylsulfanyl)propan-1-amine hydrobromide

• ChemBase编号: 85609
• 分子式: C4H12BrNO2S2
• 平均质量: 250.17758
• 单一同位素质量: 248.94928263
• SMILES: NCCCSS(=O)(=O)C.Br
• Canonical SMILES: NCCCSS(=O)(=O)C.Br
• InChI: InChI=1S/C4H11NO2S2.BrH/c1-9(6,7)8-4-2-3-5;/h2-5H2,1H3;1H
• InChIKey: SKVCHEKULNWKHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylsulfanyl)propan-1-amine hydrobromide
• IUPAC传统名: 3-(methanesulfonylsulfanyl)propan-1-amine hydrobromide
• 别名: MTSPA; 3-Aminopropyl methanethiosulphonate hydrobromide

登记号

• MDL号: MFCD01320367
• PubChem SID: 162072725
• PubChem CID: 44118864

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.847933
• LogD (pH = 7.4): -3.4124954
• Log P: -0.8244928
• 摩尔折射率: 40.3279 cm^3
• 极化性: 16.965425 Å^3
• 极化表面积: 60.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Apollo Scientific Ltd - OR2860T

Reacts rapidly with thiols to form mixed disulfides. Used tostudy the structures of receptors & ion channel proteins.