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6,7-Dihydrobenzo[B]Thiophen-4(5H)-One
CAS: 13414-95-4 | C8H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13414-95-4
Molecular Formula:
C8H8OS
Molecular Weight:
152.21800000000002 g/mol
Names and Synonyms:
6,7-Dihydrobenzo[B]Thiophen-4(5H)-One
Benzo[b]thiophen-4(5H)-one, 6,7-dihydro-
6,7-Dihydrobenzo[b]thiophen-4(5H)-one
4-keto-4,5,6,7-Tetrahydrothianaphthene
4,5,6,7-Tetrahydro-4-benzo[b]thiophenone
4-Oxo-4,5,6,7-tetrahydrothianaphthene
4,5,6,7-Tetrahydrothianaphthen-4-one
4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophene
6,7-Dihydrobenzothiophen-4(5H)-one
6,7-Dihydro-1-benzo[b]thiophen-4(5H)-one
6,7-Dihydro-1-benzothiophen-4(5H)-one
NSC 99002
4,5,6,7-Tetrahydrobenzothiophen-4-one
6,7-Dihydro-4-benzo[b]thiophenone
6,7-Dihydrobenzo[b]thiophen-4-one
6,7-Dihydro-4(5H)-benzothiophene
6,7-Dihydrobenzo[b]thien-4(5H)-one
Identifiers:
SMILES:
O=C1CCCc2sccc21
InChI:
InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | cas-boiling-point | 102-110 °C @ Press: 2 Torr | Legacy Database |
| cas-canonical-smile | O=C1C=2C=CSC2CCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2 | Legacy Database | |
| cas-inchi-key | InChIKey=GJEKNELSXNSYAQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 35.5-37 °C | Legacy Database | |
| cas-name | 6,7-Dihydrobenzo[b]thiophen-4(5H)-one | Legacy Database | |
| LogP | 2.2671 | RDKit | |
| molecular_mass | 152.22 g/mol | Legacy Database | |
| Molecular | Molecular Weight | 152.21800000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.029585876 g/mol | RDKit |
| Heavy | Heavy Atom Count | 10 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 41.58750000000002 | RDKit |
