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1,4-Oxathiane, 4,4-Dioxide
CAS: 107-61-9 | C4H8O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
107-61-9
Molecular Formula:
C4H8O3S
Molecular Mass:
136.17 g/mol
Names and Synonyms:
1,4-Oxathiane, 4,4-Dioxide
1,4-Oxathiane, 4,4-dioxide
p-Thioxane sulfone
Thioxane sulfone
Oxathiane 4,4-dioxide
1,4-Thioxan-1,1-dioxide
1,4-Thioxane-1,1-dioxide
NSC 39595
1,4-Oxathiane sulfone
1,4λ6-Oxathiane-4,4-dione
Identifiers:
SMILES:
O=S1(=O)CCOCC1
InChI:
InChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
Key Properties
Boiling Point
130-140 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
129-130 °C
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 | 136.17 g/mol | CAS Common Chemistry |
| 136.172 g/mol | RDKit | |
| 136.019415116 g/mol | RDKit | |
| Boiling Point | 130-140 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=S1(=O)CCOCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WWRUZECKUVNAPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 129-130 °C | CAS Common Chemistry |
| Name | 1,4-Oxathiane, 4,4-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.370000000000005 Ų | RDKit |
| LogP | -0.5686 | RDKit |
| Molar Refractivity | 29.47279999999999 | RDKit |
