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Molecule
Methylsulfonylmethane
CAS: 67-71-0 · C2H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 67-71-0
- Molecular Formula
- C2H6O2S
- Molecular Mass
- 94.14 g/mol
Identifiers
CAS Registry Number
67-71-0
SMILES
CS(C)(=O)=O
InChI Key
HHVIBTZHLRERCL-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.14 g/mol | CAS Common Chemistry |
| 94.13499999999999 g/mol | RDKit | |
| 94.135 g/mol | RDKit | |
| 94.128 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methylsulfonylmethane | CAS Common Chemistry |
| Boiling Point | 238 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(=O)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 109 °C | CAS Common Chemistry |
| Name | Dimethyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | -0.33919999999999995 | RDKit |
| -0.3392 | RDKit | |
| Molar Refractivity | 20.767799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 94.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 94.14 g/mol. Edit any field — others recompute live.
