Back to Search
Benzothiophene
CAS: 95-15-8 | C8H6S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
95-15-8
Molecular Formula:
C8H6S
Molecular Weight:
134.20299999999997 g/mol
Names and Synonyms:
Benzothiophene
1-Thiaindene
Benzothiofuran
Benzo[b]thiophene
NSC 47196
Thianaphthen
1-Benzothiophene
Benzothiophen
2,3-Benzothiophene
Benzothiophene
Thionaphthene
Thianaphthene
Identifiers:
SMILES:
c1ccc2sccc2c1
InChI:
InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.20299999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.019021192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.901300000000001 | RDKit |
| molecular_mass | 134.20 g/mol | Legacy Database |
| density | 1.43 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Benzothiophene None | Legacy Database |
| cas-boiling-point | 221 °C None | Legacy Database |
| cas-canonical-smile | S1C=CC=2C=CC=CC12 None | Legacy Database |
| cas-density | 1.4250 g/cm3 @ Temp: 37 °C None | Legacy Database |
| cas-inchi | InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H None | Legacy Database |
| cas-inchi-key | InChIKey=FCEHBMOGCRZNNI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 32 °C None | Legacy Database |
| cas-name | Benzo[b]thiophene None | Legacy Database |
| wikipedia-name | Benzothiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.82500000000002 | RDKit |
