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Molecule
6-Methoxybenzothiazole
CAS: 2942-13-4 · C8H7NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2942-13-4
- Molecular Formula
- C8H7NOS
- Molecular Mass
- 165.22 g/mol
Identifiers
CAS Registry Number
2942-13-4
SMILES
COc1ccc2ncsc2c1
InChI Key
AHOIGFLSEXUWNV-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NOS/c1-10-6-2-3-7-8(4-6)11-5-9-7/h2-5H,1H3
Names and Synonyms
- 6-Methoxybenzothiazole Synonym
- Benzothiazole, 6-methoxy- Synonym
- 6-Methoxybenzothiazole Synonym
- NSC 508406 Synonym
- 6-Methoxy-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.22 g/mol | CAS Common Chemistry |
| 165.21699999999998 g/mol | RDKit | |
| 165.217 g/mol | RDKit | |
| Canonical SMILES | N1=CSC=2C=C(OC)C=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NOS/c1-10-6-2-3-7-8(4-6)11-5-9-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AHOIGFLSEXUWNV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 72.5-73 °C | CAS Common Chemistry |
| Name | 6-Methoxybenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 22.12 Ų | RDKit |
| 21.26 Ų | chempirical lib | |
| LogP | 2.3049 | RDKit |
| Molar Refractivity | 46.17200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 165.024834844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 165.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NOS.
