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Molecule
Methyl Vinyl Sulfone
CAS: 3680-02-2 · C3H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3680-02-2
- Molecular Formula
- C3H6O2S
- Molecular Mass
- 106.15 g/mol
Identifiers
CAS Registry Number
3680-02-2
SMILES
C=CS(C)(=O)=O
InChI Key
WUIJTQZXUURFQU-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3
Names and Synonyms
- Methyl Vinyl Sulfone Common Name
- Ethene, (methylsulfonyl)- Synonym
- Sulfone, methyl vinyl Synonym
- (Methylsulfonyl)ethene Synonym
- Methyl vinyl sulfone Synonym
- Methyl vinyl sulphone Synonym
- URI 718 Synonym
- Vinyl methyl sulfone Synonym
- NSC 518304 Synonym
- 1-Methylsulfonylethylene Synonym
- Methanesulfonylethene Synonym
- 1-Methylsulfonylethene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.14599999999999 g/mol | RDKit | |
| 106.146 g/mol | RDKit | |
| 106.139 g/mol | chempirical lib | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2146 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=S(=O)(C=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WUIJTQZXUURFQU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl vinyl sulfone | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.1745 | RDKit |
| Molar Refractivity | 25.04079999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 106.008850432 g/mol | RDKit |
| Boiling Point | 115-117 °C @ 19 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 106.15 g/mol; density = 1.210 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2S.
