3-(methanesulfonylsulfanyl)propanoic acid

• ChemBase编号: 91827
• 分子式: C4H8O4S2
• 平均质量: 184.23392
• 单一同位素质量: 183.98640074
• SMILES: S(CCC(=O)O)S(=O)(=O)C
• Canonical SMILES: OC(=O)CCSS(=O)(=O)C
• InChI: InChI=1S/C4H8O4S2/c1-10(7,8)9-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
• InChIKey: ZKTVHIQLDQIQHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(methanesulfonylsulfanyl)propanoic acid
• IUPAC传统名: 3-(methanesulfonylsulfanyl)propanoic acid
• 别名: 2-Carboxyethyl methylthiosulphonate; 3-[(Methylsulphonyl)sulphanyl]propionic acid; 3-[(Methylsulphonyl)thio]propanoic acid; 3-[(Methylsulfonyl)thio]propanoic Acid; MTSCE; 2-Carboxyethyl Methanethiosulfonate

登记号

• CAS号: 92953-12-3
• MDL号: MFCD00797599
• PubChem SID: 162078525
• PubChem CID: 5096287

理论计算性质

• Acid pKa: 3.3174634
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5387425
• LogD (pH = 7.4): -3.794816
• Log P: -0.37247273
• 摩尔折射率: 38.2967 cm^3
• 极化性: 16.10607 Å^3
• 极化表面积: 71.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White to Pale Yellow Solid
• 熔点: 60-62°C; 60-62°C

安全信息

• 保存条件: -20°C Freezer
• 保存注意事项: Harmful/Irritant/Store at -20°C

详细说明

Apollo Scientific Ltd - OR7810T

Reacts specifically and rapidly with thiols to form mixed disulfides. Useful for probing the structures & functions of receptor & ion channel proteins.

Toronto Research Chemicals - C178100

Reacts specifically and rapidly with thiols to form mixed disulfides. Used to probe the structures of the ACh receptor channel of the GABA receptor channel and of lactose permease.

参考文献

• Xu, M. & Akabus, M.H.: J. Biol. Chem., 268, 21505 (1993)
• Duhten, R.L., et al.: Biochemistry, 32, 3139 (1993)
• Yang, N. et al.: Neuron, 16, 113 (1993)
• Kuner, T. et al.: Neuron, 17, 343 (1996)