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Molecule
2,3-Dihydro-1,4-Dithiino[2,3-C]Furan-5,7-Dione
CAS: 10489-75-5 · C6H4O3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10489-75-5
- Molecular Formula
- C6H4O3S2
- Molecular Mass
- 188.23 g/mol
Identifiers
CAS Registry Number
10489-75-5
SMILES
O=C1OC(=O)C2=C1SCCS2
InChI Key
MXSSHXZXAAXCOW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2
Names and Synonyms
- 2,3-Dihydro-1,4-Dithiino[2,3-C]Furan-5,7-Dione Systematic Name
- 1,4-Dithiino[2,3-c]furan-5,7-dione, 2,3-dihydro- Synonym
- p-Dithiin-2,3-dicarboxylic anhydride, 5,6-dihydro- Synonym
- 2,3-Dihydro-1,4-dithiino[2,3-c]furan-5,7-dione Synonym
- 3,6-Dithiacyclohexene-1,2-dicarboxylic anhydride Synonym
- 3,6-Dithiacyclohexene-1,2-dicarboxylic acid anhydride Synonym
- 3,6-Dithia-Δ1-cyclohexene-1,2-dicarboxylic anhydride Synonym
- 3,6-Dithia-3,4,5,6-tetrahydrophthalic anhydride Synonym
- 5,6-Dihydro-p-dithiin-2,3-dicarboxylic anhydride Synonym
- 3,6-Dithia-1-cyclohexene-1,2-dicarboxylic anhydride Synonym
- 5,6-Dihydro-4,7-dithiaphthalic anhydride Synonym
- 5,6-Dihydro-1,4-dithiin-2,3-dicarboxylic anhydride Synonym
- 2H,3H,5H,7H-[1,4]Dithiino[2,3-c]furan-5,7-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 188.23 g/mol | CAS Common Chemistry |
| 188.22899999999996 g/mol | RDKit | |
| 188.229 g/mol | RDKit | |
| 188.215 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC(=O)C=2SCCSC12 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4O3S2/c7-5-3-4(6(8)9-5)11-2-1-10-3/h1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=MXSSHXZXAAXCOW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-1,4-dithiino[2,3-c]furan-5,7-dione | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 5 | 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 | 0.7613999999999999 | RDKit |
| 0.7614 | RDKit | |
| Molar Refractivity | 43.04100000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 187.960185988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 188.23 g/mol. Edit any field — others recompute live.
