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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 Mass:
108.12 g/mol
Names and Synonyms:
Ethylene Sulfite
1,3,2-Dioxathiolane, 2-oxide
Ethylene glycol, cyclic sulfite
Ethylene sulfite
NSC 3225
Glycol sulfite
Cyclic ethylene sulfite
1,2-Ethylene sulfite
1,3-Dioxa-2-thiacyclopentane oxide
1,3,2λ4-Dioxathiolan-2-one
Identifiers:
SMILES:
O=S1OCCO1
InChI:
InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2
Key Properties
Boiling Point
173 °C
CAS Common Chemistry
Melting Point
-11 °C
CAS Common Chemistry
Density
1.44 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 | 108.12 g/mol | CAS Common Chemistry |
| 108.118 g/mol | RDKit | |
| 107.988114988 g/mol | RDKit | |
| Density | 1.44 g/cm³ | CAS Common Chemistry |
| 1.4375 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 173 °C | CAS Common Chemistry |
| Canonical SMILES | O=S1OCCO1 | CAS Common Chemistry |
| InChI | InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WDXYVJKNSMILOQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -11 °C | CAS Common Chemistry |
| Name | Ethylene sulfite | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | -0.3881 | RDKit |
| Molar Refractivity | 20.046399999999995 | RDKit |
