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Benzo[B]Thiophen-2(3H)-One
CAS: 496-31-1 | C8H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-31-1
Molecular Formula:
C8H6OS
Molecular Mass:
150.20 g/mol
Names and Synonyms:
Benzo[B]Thiophen-2(3H)-One
Benzo[b]thiophen-2(3H)-one
Benzeneacetic acid, 2-mercapto-, γ-(thio lactone)
Thianaphthen-2-one
2-Oxo-1-thiaindan
2-Oxo-2,3-dihydrobenzo[b]thiophene
2,3-Dihydro-1-benzothiophen-2-one
Identifiers:
SMILES:
O=C1Cc2ccccc2S1
InChI:
InChI=1S/C8H6OS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2
Key Properties
Boiling Point
260-264 °C @ Press: 723 Torr
CAS Common Chemistry
Melting Point
43-44 °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 | 150.20 g/mol | CAS Common Chemistry |
| 150.20199999999997 g/mol | RDKit | |
| 150.013935812 g/mol | RDKit | |
| 150.202 g/mol | RDKit | |
| 150.195 g/mol | chempirical lib | |
| Boiling Point | 260-264 °C @ Press: 723 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C1SC=2C=CC=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6OS/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ARTAFUJPRUWRJK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-44 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophen-2(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| 1 | chempirical lib | |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| 42.37 Ų | chempirical lib | |
| LogP | 1.8614 | RDKit |
| 1.81 | chempirical lib | |
| Molar Refractivity | 41.01000000000002 | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib |
Related Molecules
Other compounds with formula C8H6OS
