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Molecule
1,4-Oxathiane, 4,4-Dioxide
CAS: 107-61-9 · C4H8O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-61-9
- Molecular Formula
- C4H8O3S
- Molecular Mass
- 136.17 g/mol
Identifiers
CAS Registry Number
107-61-9
SMILES
O=S1(=O)CCOCC1
InChI Key
WWRUZECKUVNAPB-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
Names and Synonyms
- 1,4-Oxathiane, 4,4-Dioxide Systematic Name
- 1,4-Oxathiane, 4,4-dioxide Synonym
- p-Thioxane sulfone Synonym
- Thioxane sulfone Synonym
- Oxathiane 4,4-dioxide Synonym
- 1,4-Thioxan-1,1-dioxide Synonym
- 1,4-Thioxane-1,1-dioxide Synonym
- NSC 39595 Synonym
- 1,4-Oxathiane sulfone Synonym
- 1,4λ6-Oxathiane-4,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.17 g/mol | CAS Common Chemistry |
| 136.172 g/mol | RDKit | |
| 136.165 g/mol | chempirical lib | |
| 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 |
| 43.37 Ų | RDKit | |
| LogP | -0.5686 | RDKit |
| Molar Refractivity | 29.47279999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 136.019415116 g/mol | RDKit |
| Boiling Point | 130-140 °C @ 1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 136.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3S.
