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Diethyl Sulfite
CAS: 623-81-4 | C4H10O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
623-81-4
Molecular Formula:
C4H10O3S
Molecular Weight:
138.188 g/mol
Names and Synonyms:
Diethyl Sulfite
Sulfurous acid, diethyl ester
Ethyl sulfite
Diethyl sulfite
NSC 8838
Identifiers:
SMILES:
CCOS(=O)OCC
InChI:
InChI=1S/C4H10O3S/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3
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 | 138.19 g/mol | Legacy Database |
| density | 1.11 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diethyl_sulfite None | Legacy Database |
| cas-boiling-point | 158 °C None | Legacy Database |
| cas-canonical-smile | O=S(OCC)OCC None | Legacy Database |
| cas-density | 1.1054 g/cm3 @ Temp: 0 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10O3S/c1-3-6-8(5)7-4-2/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NVJBFARDFTXOTO-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Diethyl sulfite None | Legacy Database |
| wikipedia-name | Diethyl sulfite None | Legacy Database |
| LogP | 0.6381 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 138.188 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 138.03506518 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.394399999999987 | RDKit |
