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Molecule
Coenzyme M
CAS: 3375-50-6 · C2H6O3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3375-50-6
- Molecular Formula
- C2H6O3S2
- Molecular Mass
- 142.20 g/mol
Identifiers
CAS Registry Number
3375-50-6
SMILES
O=S(=O)(O)CCS
InChI Key
ZNEWHQLOPFWXOF-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
Names and Synonyms
- Coenzyme M Synonym
- Ethanesulfonic acid, 2-mercapto- Synonym
- 2-Mercaptoethanesulfonic acid Synonym
- Mercaptoethanesulfonic acid Synonym
- β-Mercaptoethanesulfonic acid Synonym
- 2-Mercaptoethylsulfonic acid Synonym
- Reduced coenzyme M Synonym
- 2-Sulfanylethanesulfonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.201 g/mol | RDKit | |
| 142.187 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Coenzyme_M | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(O)CCS | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) | CAS Common Chemistry |
| InChI Key | InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mercaptoethanesulfonic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
| 54.37 Ų | RDKit | |
| LogP | -0.19599999999999984 | RDKit |
| -0.196 | RDKit | |
| Molar Refractivity | 30.268599999999996 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 141.975836052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 142.20 g/mol. Edit any field — others recompute live.
