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Thiophene, 3,4-Dibromotetrahydro-, 1,1-Dioxide
CAS: 15091-30-2 | C4H6Br2O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15091-30-2
Molecular Formula:
C4H6Br2O2S
Molecular Mass:
277.97 g/mol
Names and Synonyms:
Thiophene, 3,4-Dibromotetrahydro-, 1,1-Dioxide
Thiophene, 3,4-dibromotetrahydro-, 1,1-dioxide
3,4-Dibromosulfolane
3,4-Dibromotetrahydrothiophene 1,1-dioxide
3,4-Dibromotetrahydrothiophene dioxide
NSC 39636
NSC 75382
3,4-Dibromo-1λ6-thiolane-1,1-dione
3,4-Dibromothiolane 1,1-dioxide
Identifiers:
SMILES:
O=S1(=O)CC(Br)C(Br)C1
InChI:
InChI=1S/C4H6Br2O2S/c5-3-1-9(7,8)2-4(3)6/h3-4H,1-2H2
Key Properties
Melting Point
139-141 °C @ Solvent: Benzene
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 | 277.97 g/mol | CAS Common Chemistry |
| 277.96500000000003 g/mol | RDKit | |
| 275.84552463200004 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 44.08380000000001 | RDKit |
