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Molecule
Benzothiophene 1,1-Dioxide
CAS: 825-44-5 · C8H6O2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 825-44-5
- Molecular Formula
- C8H6O2S
- Molecular Mass
- 166.20 g/mol
Identifiers
CAS Registry Number
825-44-5
SMILES
O=S1(=O)C=Cc2ccccc21
InChI Key
FRJNKYGTHPUSJR-UHFFFAOYSA-N
InChI
InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
Names and Synonyms
- Benzothiophene 1,1-Dioxide Synonym
- Benzo[b]thiophene, 1,1-dioxide Synonym
- Thianaphthene 1,1-dioxide Synonym
- Benzothiophene 1,1-dioxide Synonym
- Thionaphthene 1,1-dioxide Synonym
- Benzothiophene sulfone Synonym
- Benzo[b]thiophene S,S-dioxide Synonym
- NSC 82162 Synonym
- Benzothiophene S,S-dioxide Synonym
- 1-Benzothiophene 1,1-dioxide Synonym
- 1H-1λ6-Benzo[b]thiophene-1,1-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 166.20 g/mol | CAS Common Chemistry |
| 166.20099999999996 g/mol | RDKit | |
| 166.201 g/mol | RDKit | |
| 166.194 g/mol | chempirical lib | |
| Canonical SMILES | O=S1(=O)C=CC=2C=CC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FRJNKYGTHPUSJR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 142-143 °C | CAS Common Chemistry |
| Name | Benzothiophene 1,1-dioxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 1.4446 | RDKit |
| 1.47 | chempirical lib | |
| Molar Refractivity | 42.66180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 166.008850432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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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 = 166.20 g/mol. Edit any field — others recompute live.
