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Molecule
Thiophene, 3,4-Dibromotetrahydro-, 1,1-Dioxide
CAS: 15091-30-2 · C4H6Br2O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15091-30-2
- Molecular Formula
- C4H6Br2O2S
- Molecular Mass
- 277.97 g/mol
Identifiers
CAS Registry Number
15091-30-2
SMILES
O=S1(=O)CC(Br)C(Br)C1
InChI Key
CGWKQCYAMPDEGC-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2
Names and Synonyms
- Thiophene, 3,4-Dibromotetrahydro-, 1,1-Dioxide Systematic Name
- Thiophene, 3,4-dibromotetrahydro-, 1,1-dioxide Synonym
- 3,4-Dibromosulfolane Synonym
- 3,4-Dibromotetrahydrothiophene 1,1-dioxide Synonym
- 3,4-Dibromotetrahydrothiophene dioxide Synonym
- NSC 39636 Synonym
- NSC 75382 Synonym
- 3,4-Dibromo-1λ6-thiolane-1,1-dione Synonym
- 3,4-Dibromothiolane 1,1-dioxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.97 g/mol | CAS Common Chemistry |
| 277.96500000000003 g/mol | RDKit | |
| 277.965 g/mol | RDKit | |
| 277.958 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)CC(Br)C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=CGWKQCYAMPDEGC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139-141 °C @ Solvent: Benzene | CAS Common Chemistry |
| Name | Thiophene, 3,4-dibromotetrahydro-, 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 0.9418000000000001 | RDKit |
| 0.9418 | RDKit | |
| Molar Refractivity | 44.08380000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 275.84552463200004 g/mol | RDKit |
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
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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 = 277.97 g/mol. Edit any field — others recompute live.
