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Ethylene Sulfite
CAS: 3741-38-6 | C2H4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3741-38-6
Molecular Formula:
C2H4O3S
Molecular Weight:
108.118 g/mol
Names and Synonyms:
Ethylene Sulfite
1,3,2λ4-Dioxathiolan-2-one
1,3-Dioxa-2-thiacyclopentane oxide
1,2-Ethylene sulfite
Cyclic ethylene sulfite
Glycol sulfite
NSC 3225
Ethylene sulfite
Ethylene glycol, cyclic sulfite
1,3,2-Dioxathiolane, 2-oxide
Identifiers:
SMILES:
O=S1OCCO1
InChI:
InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 108.118 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 107.988114988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.3881 | RDKit |
| molecular_mass | 108.12 g/mol | Legacy Database |
| density | 1.44 g/cm³ | Legacy Database |
| cas-boiling-point | 173 °C None | Legacy Database |
| cas-canonical-smile | O=S1OCCO1 None | Legacy Database |
| cas-density | 1.4375 g/cm3 @ Temp: 25 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WDXYVJKNSMILOQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -11 °C None | Legacy Database |
| cas-name | Ethylene sulfite None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 20.046399999999995 | RDKit |
