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Molecule
Diethyl Sulfite
CAS: 623-81-4 · C4H10O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 623-81-4
- Molecular Formula
- C4H10O3S
- Molecular Mass
- 138.19 g/mol
Identifiers
CAS Registry Number
623-81-4
SMILES
CCOS(=O)OCC
InChI Key
NVJBFARDFTXOTO-UHFFFAOYSA-N
InChI
InChI=1S/C4H10O3S/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3
Names and Synonyms
- Diethyl Sulfite Synonym
- Sulfurous acid, diethyl ester Synonym
- Ethyl sulfite Synonym
- Diethyl sulfite Synonym
- NSC 8838 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 138.19 g/mol | CAS Common Chemistry |
| 138.188 g/mol | RDKit | |
| 138.181 g/mol | chempirical lib | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1054 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethyl_sulfite | CAS Common Chemistry |
| Boiling Point | 158 °C | CAS Common Chemistry |
| Canonical SMILES | O=S(OCC)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O3S/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NVJBFARDFTXOTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl sulfite | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.6381 | RDKit |
| Molar Refractivity | 31.394399999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 138.03506518 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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MW = 138.19 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O3S.
