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

• ChemBase ID: 153224
• Molecular Formular: C3H11NO3S2
• Molecular Mass: 173.25434
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)ethane-1-sulfonic acid amine
• IUPAC Traditional name: methyl coenzyme M amine
• Synonyms: Methyl coenzyme M ammonium salt; Ammonium 2-(methylthio)ethanesulfonate

Database IDs

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

CALCULATED PROPERTIES

• Acid pKa: -0.9971832
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3921812
• LogD (pH = 7.4): -2.3922136
• Log P: -0.015815217
• Molar Refractivity: 33.7812 cm^3
• Polarizability: 14.060687 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3

Product Information

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

DETAILS

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.