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Methylsulfonylmethane
CAS: 67-71-0 | C2H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
67-71-0
Molecular Formula:
C2H6O2S
Molecular Weight:
94.13499999999999 g/mol
Names and Synonyms:
Methylsulfonylmethane
Synonym
Methane, 1,1′-sulfonylbis-
Synonym
Methyl sulfone
Synonym
Methane, sulfonylbis-
Synonym
1,1′-Sulfonylbis[methane]
Synonym
Dimethyl sulfone
Synonym
Methylsulfonylmethane
Synonym
Dimethyl sulphone
Synonym
MSM
Synonym
Lignisul MSM
Synonym
NSC 63345
Synonym
Opti MSM
Synonym
Opti-dimethyl sulfone
Synonym
Identifiers:
SMILES:
CS(C)(=O)=O
InChI:
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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 |
|---|---|---|
| molecular_mass | 94.14 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Methylsulfonylmethane None | Legacy Database |
| cas-boiling-point | 238 °C None | Legacy Database |
| cas-canonical-smile | O=S(=O)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 109 °C None | Legacy Database |
| cas-name | Dimethyl sulfone None | Legacy Database |
| wikipedia-name | Methylsulfonylmethane None | Legacy Database |
| LogP | -0.33919999999999995 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.13499999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 34.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.767799999999994 | RDKit |