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Molecule
1,4-Oxathiane-2,6-Dione
CAS: 3261-87-8 · C4H4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3261-87-8
- Molecular Formula
- C4H4O3S
- Molecular Mass
- 132.14 g/mol
Identifiers
CAS Registry Number
3261-87-8
SMILES
O=C1CSCC(=O)O1
InChI Key
RIIUAPMWDSRBSH-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O3S/c5-3-1-8-2-4(6)7-3/h1-2H2
Names and Synonyms
- 1,4-Oxathiane-2,6-Dione Systematic Name
- 1,4-Oxathiane-2,6-dione Synonym
- Acetic acid, thiodi-, cyclic anhydride Synonym
- Acetic acid, 2,2′-thiobis-, cyclic anhydride Synonym
- Thiodiglycolic anhydride Synonym
- NSC 147625 Synonym
- 2,2′-Thiodiglycolic anhydride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 132.14 g/mol | CAS Common Chemistry |
| 132.133 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=O)CSC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O3S/c5-3-1-8-2-4(6)7-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RIIUAPMWDSRBSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,4-Oxathiane-2,6-dione | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 4 | 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 | -0.19700000000000006 | RDKit |
| -0.197 | RDKit | |
| Molar Refractivity | 28.423999999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 131.988114988 g/mol | RDKit |
| Boiling Point | 158-159 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 132.14 g/mol. Edit any field — others recompute live.
