Back to Search
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 Mass:
152.22 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
Key Properties
Boiling Point
102-110 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
35.5-37 °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 | 152.22 g/mol | CAS Common Chemistry |
| 152.21800000000002 g/mol | RDKit | |
| 152.029585876 g/mol | RDKit | |
| Boiling Point | 102-110 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 | RDKit |
