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Molecule
5-Methylbenzo[B]Thiophene
CAS: 14315-14-1 · C9H8S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14315-14-1
- Molecular Formula
- C9H8S
- Molecular Mass
- 148.23 g/mol
Identifiers
CAS Registry Number
14315-14-1
SMILES
Cc1ccc2sccc2c1
InChI Key
DOHZWDWNQFZIKH-UHFFFAOYSA-N
InChI
InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3
Names and Synonyms
- 5-Methylbenzo[B]Thiophene Systematic Name
- Benzo[b]thiophene, 5-methyl- Synonym
- 5-Methylbenzo[b]thiophene Synonym
- 5-Methylbenzothiophene Synonym
- 5-Methyl-1-benzothiophene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.23 g/mol | CAS Common Chemistry |
| 150.116 g/mol | chempirical lib | |
| Canonical SMILES | S1C=CC=2C=C(C=CC12)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8S/c1-7-2-3-9-8(6-7)4-5-10-9/h2-6H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DOHZWDWNQFZIKH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.5 °C | CAS Common Chemistry |
| Name | 5-Methylbenzo[b]thiophene | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 3.2097200000000017 | RDKit |
| 3.2097 | RDKit | |
| Molar Refractivity | 46.56200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| Exact Mass | 148.034671256 g/mol | RDKit |
| Boiling Point | 105-110 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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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.
External Resources
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MW = 148.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8S.
