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5-Methylbenzo[B]Thiophene
CAS: 14315-14-1 | C9H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14315-14-1
Molecular Formula:
C9H8S
Molecular Weight:
148.23 g/mol
Names and Synonyms:
5-Methylbenzo[B]Thiophene
5-Methyl-1-benzothiophene
5-Methylbenzothiophene
5-Methylbenzo[b]thiophene
Benzo[b]thiophene, 5-methyl-
Identifiers:
SMILES:
Cc1ccc2sccc2c1
InChI:
InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.23 g/mol | Legacy Database |
| cas-boiling-point | 105-110 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | S1C=CC=2C=C(C=CC12)C None | Legacy Database |
| cas-inchi | InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DOHZWDWNQFZIKH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 20.5 °C None | Legacy Database |
| cas-name | 5-Methylbenzo[b]thiophene None | Legacy Database |
| LogP | 3.2097200000000017 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.23 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 46.56200000000002 | RDKit |
