2-(methylsulfanyl)ethane-1-sulfonic acid amine

• ChemBase编号: 153224
• 分子式: C3H11NO3S2
• 平均质量: 173.25434
• 单一同位素质量: 173.01803522
• SMILES: CSCCS(=O)(=O)O.N
• Canonical SMILES: CSCCS(=O)(=O)O.N
• InChI: InChI=1S/C3H8O3S2.H3N/c1-7-2-3-8(4,5)6;/h2-3H2,1H3,(H,4,5,6);1H3
• InChIKey: FSGSBLDVKBYXIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)ethane-1-sulfonic acid amine
• IUPAC传统名: methyl coenzyme M amine
• 别名: Methyl coenzyme M ammonium salt; Ammonium 2-(methylthio)ethanesulfonate

登记号

• CAS号: 53501-94-3
• MDL号: MFCD16875413
• PubChem SID: 162247363
• PubChem CID: 71311616

理论计算性质

• Acid pKa: -0.9971832
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.3921812
• LogD (pH = 7.4): -2.3922136
• Log P: -0.015815217
• 摩尔折射率: 33.7812 cm^3
• 极化性: 14.060687 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥97.0% (TLC)
• Empirical Formula (Hill Notation): C3H11NO3S2

详细说明

Sigma Aldrich - 50187

Application
Ammonium 2-(methylthio)ethanesulfonate (Methyl coenzyme M) is converted into methane by the enzyme Methyl-coenzyme M reductase (MCR) derived from methanogenic archaea. Methy-coenzyme M is used in studies on methanogenic (methane-producing) enzymatic processes.