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Molecule
6,7-Dihydrobenzo[B]Thiophen-4(5H)-One
CAS: 13414-95-4 · C8H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13414-95-4
- Molecular Formula
- C8H8OS
- Molecular Mass
- 152.22 g/mol
Identifiers
CAS Registry Number
13414-95-4
SMILES
O=C1CCCc2sccc21
InChI Key
GJEKNELSXNSYAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
Names and Synonyms
- 6,7-Dihydrobenzo[B]Thiophen-4(5H)-One Synonym
- Benzo[b]thiophen-4(5H)-one, 6,7-dihydro- Synonym
- 6,7-Dihydrobenzo[b]thiophen-4(5H)-one Synonym
- 4-keto-4,5,6,7-Tetrahydrothianaphthene Synonym
- 4,5,6,7-Tetrahydro-4-benzo[b]thiophenone Synonym
- 4-Oxo-4,5,6,7-tetrahydrothianaphthene Synonym
- 4,5,6,7-Tetrahydrothianaphthen-4-one Synonym
- 4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophene Synonym
- 6,7-Dihydrobenzothiophen-4(5H)-one Synonym
- 6,7-Dihydro-1-benzo[b]thiophen-4(5H)-one Synonym
- 6,7-Dihydro-1-benzothiophen-4(5H)-one Synonym
- NSC 99002 Synonym
- 4,5,6,7-Tetrahydrobenzothiophen-4-one Synonym
- 6,7-Dihydro-4-benzo[b]thiophenone Synonym
- 6,7-Dihydrobenzo[b]thiophen-4-one Synonym
- 6,7-Dihydro-4(5H)-benzothiophene Synonym
- 6,7-Dihydrobenzo[b]thien-4(5H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.22 g/mol | CAS Common Chemistry |
| 152.21800000000002 g/mol | RDKit | |
| 152.218 g/mol | RDKit | |
| 154.104 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CSC2CCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GJEKNELSXNSYAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 35.5-37 °C | CAS Common Chemistry |
| Name | 6,7-Dihydrobenzo[b]thiophen-4(5H)-one | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.2671 | RDKit |
| Molar Refractivity | 41.58750000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.375 | RDKit |
| Exact Mass | 152.029585876 g/mol | RDKit |
| Boiling Point | 102-110 °C @ 2 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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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.
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MW = 152.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8OS.
