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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 Mass:
106.15 g/mol
Names and Synonyms:
Methyl Vinyl Sulfone
Ethene, (methylsulfonyl)-
Sulfone, methyl vinyl
(Methylsulfonyl)ethene
Methyl vinyl sulfone
Methyl vinyl sulphone
URI 718
Vinyl methyl sulfone
NSC 518304
1-Methylsulfonylethylene
Methanesulfonylethene
1-Methylsulfonylethene
Identifiers:
SMILES:
C=CS(C)(=O)=O
InChI:
InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3
Key Properties
Boiling Point
115-117 °C @ Press: 19 Torr
CAS Common Chemistry
Density
1.21 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.15 g/mol | CAS Common Chemistry |
| 106.14599999999999 g/mol | RDKit | |
| 106.008850432 g/mol | RDKit | |
| Density | 1.21 g/cm³ | CAS Common Chemistry |
| 1.2146 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 115-117 °C @ Press: 19 Torr | 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 | RDKit |
