Back to Search
Methyl Vinyl Sulfone
CAS: 3680-02-2 | C3H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3680-02-2
Molecular Formula:
C3H6O2S
Molecular Weight:
106.14599999999999 g/mol
Names and Synonyms:
Methyl Vinyl Sulfone
1-Methylsulfonylethene
Methanesulfonylethene
1-Methylsulfonylethylene
NSC 518304
Vinyl methyl sulfone
URI 718
Methyl vinyl sulphone
Methyl vinyl sulfone
(Methylsulfonyl)ethene
Sulfone, methyl vinyl
Ethene, (methylsulfonyl)-
Identifiers:
SMILES:
C=CS(C)(=O)=O
InChI:
InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3
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 | 106.15 g/mol | Legacy Database |
| density | 1.21 g/cm³ | Legacy Database |
| cas-boiling-point | 115-117 °C @ Press: 19 Torr None | Legacy Database |
| cas-canonical-smile | O=S(=O)(C=C)C None | Legacy Database |
| cas-density | 1.2146 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WUIJTQZXUURFQU-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Methyl vinyl sulfone None | Legacy Database |
| LogP | 0.1745 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.14599999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.008850432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 25.04079999999999 | RDKit |
