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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 Mass:
134.20 g/mol
Names and Synonyms:
Benzothiophene
Benzo[b]thiophene
Benzothiofuran
1-Thiaindene
Thianaphthene
Thionaphthene
Benzothiophene
2,3-Benzothiophene
Benzothiophen
1-Benzothiophene
Thianaphthen
NSC 47196
Identifiers:
SMILES:
c1ccc2sccc2c1
InChI:
InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H
Key Properties
Boiling Point
221 °C
CAS Common Chemistry
Melting Point
32 °C
CAS Common Chemistry
Density
1.43 g/cm³
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 | 134.20 g/mol | CAS Common Chemistry |
| 134.20299999999997 g/mol | RDKit | |
| 134.019021192 g/mol | RDKit | |
| Density | 1.43 g/cm³ | CAS Common Chemistry |
| 1.4250 g/cm3 @ Temp: 37 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzothiophene | CAS Common Chemistry |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6S/c1-2-4-8-7(3-1)5-6-9-8/h1-6H | CAS Common Chemistry |
| InChI Key | InChIKey=FCEHBMOGCRZNNI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 32 °C | CAS Common Chemistry |
| Name | Benzo[b]thiophene | CAS Common Chemistry |
| Benzothiophene | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.901300000000001 | RDKit |
| Molar Refractivity | 41.82500000000002 | RDKit |
