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Coenzyme M
CAS: 3375-50-6 | C2H6O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3375-50-6
Molecular Formula:
C2H6O3S2
Molecular Mass:
142.20 g/mol
Names and Synonyms:
Coenzyme M
Ethanesulfonic acid, 2-mercapto-
2-Mercaptoethanesulfonic acid
Mercaptoethanesulfonic acid
β-Mercaptoethanesulfonic acid
2-Mercaptoethylsulfonic acid
Reduced coenzyme M
2-Sulfanylethanesulfonic acid
Identifiers:
SMILES:
O=S(=O)(O)CCS
InChI:
InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.20 g/mol | CAS Common Chemistry |
| 142.201 g/mol | RDKit | |
| 141.975836052 g/mol | RDKit | |
| 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 |
| Coenzyme M | 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 |
| LogP | -0.19599999999999984 | RDKit |
| Molar Refractivity | 30.268599999999996 | RDKit |
