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Molecule
Dimethyl Sulfite
CAS: 616-42-2 · C2H6O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 616-42-2
- Molecular Formula
- C2H6O3S
- Molecular Mass
- 110.13 g/mol
Identifiers
CAS Registry Number
616-42-2
SMILES
COS(=O)OC
InChI Key
BDUPRNVPXOHWIL-UHFFFAOYSA-N
InChI
InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3
Names and Synonyms
- Dimethyl Sulfite Common Name
- Sulfurous acid, dimethyl ester Synonym
- Methyl sulfite Synonym
- Dimethyl sulfite Synonym
- Dimethoxy sulfoxide Synonym
- NSC 41902 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 110.13 g/mol | CAS Common Chemistry |
| 110.13399999999999 g/mol | RDKit | |
| 110.134 g/mol | RDKit | |
| 110.127 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.242 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dimethyl_sulfite | CAS Common Chemistry |
| Boiling Point | 126 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(OC)OC | CAS Common Chemistry |
| InChI | InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Dimethyl sulfite | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | -0.1421 | RDKit |
| Molar Refractivity | 22.160399999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 110.003765052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 110.13 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C2H6O3S.
