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Benzothiophene 1,1-Dioxide
CAS: 825-44-5 | C8H6O2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
825-44-5
Molecular Formula:
C8H6O2S
Molecular Mass:
166.20 g/mol
Names and Synonyms:
Benzothiophene 1,1-Dioxide
Benzo[b]thiophene, 1,1-dioxide
Thianaphthene 1,1-dioxide
Benzothiophene 1,1-dioxide
Thionaphthene 1,1-dioxide
Benzothiophene sulfone
Benzo[b]thiophene S,S-dioxide
NSC 82162
Benzothiophene S,S-dioxide
1-Benzothiophene 1,1-dioxide
1H-1λ6-Benzo[b]thiophene-1,1-dione
Identifiers:
SMILES:
O=S1(=O)C=Cc2ccccc21
InChI:
InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
Key Properties
Melting Point
142-143 °C
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 | 166.20 g/mol | CAS Common Chemistry |
| 166.20099999999996 g/mol | RDKit | |
| 166.008850432 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 42.66180000000002 | RDKit |
