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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 Weight:
142.201 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
Physical Properties
| Property | Value | Source |
|---|---|---|
| wikipedia-name | Coenzyme M None | Legacy Database |
| molecular_mass | 142.20 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Coenzyme_M None | Legacy Database |
| cas-canonical-smile | O=S(=O)(O)CCS None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5) None | Legacy Database |
| cas-inchi-key | InChIKey=ZNEWHQLOPFWXOF-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Mercaptoethanesulfonic acid None | Legacy Database |
| LogP | -0.19599999999999984 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.201 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.975836052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 54.370000000000005 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.268599999999996 | RDKit |
