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Molecule
2-Acetylbenzothiophene
CAS: 22720-75-8 · C10H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 22720-75-8
- Molecular Formula
- C10H8OS
- Molecular Mass
- 176.24 g/mol
Identifiers
CAS Registry Number
22720-75-8
SMILES
CC(=O)c1cc2ccccc2s1
InChI Key
SGSGCQGCVKWRNM-UHFFFAOYSA-N
InChI
InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3
Names and Synonyms
- 2-Acetylbenzothiophene Systematic Name
- Ethanone, 1-benzo[b]thien-2-yl- Synonym
- Ketone, benzo[b]thien-2-yl methyl Synonym
- 1-Benzo[b]thien-2-ylethanone Synonym
- 2-Acetylbenzothiophene Synonym
- 2-Acetylbenzo[b]thiophene Synonym
- 1-(Benzo[b]thiophen-2-yl)ethan-1-one Synonym
- 1-Benzo[b]thiophen-2-ylethanone Synonym
- 1-(Benzothiophen-2-yl)ethanone Synonym
- 1-(Benzothien-2-yl)ethanone Synonym
- 1-(1-Benzothiophen-2-yl)ethan-1-one Synonym
- 1-(1-Benzothiophen-2-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.24 g/mol | CAS Common Chemistry |
| 176.23999999999998 g/mol | RDKit | |
| 176.233 g/mol | chempirical lib | |
| Canonical SMILES | O=C(C=1SC=2C=CC=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H8OS/c1-7(11)10-6-8-4-2-3-5-9(8)12-10/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SGSGCQGCVKWRNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | 2-Acetylbenzothiophene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.103900000000001 | RDKit |
| 3.1039 | RDKit | |
| Molar Refractivity | 51.829500000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 176.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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20
0 ppm
| 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 = 176.24 g/mol. Edit any field — others recompute live.
