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Molecule
5-Methoxy-2-Methylbenzothiazole
CAS: 2941-69-7 · C9H9NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2941-69-7
- Molecular Formula
- C9H9NOS
- Molecular Mass
- 179.24 g/mol
Identifiers
CAS Registry Number
2941-69-7
SMILES
COc1ccc2sc(C)nc2c1
InChI Key
SAQMNBWVOKYKPZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NOS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3
Names and Synonyms
- 5-Methoxy-2-Methylbenzothiazole Synonym
- Benzothiazole, 5-methoxy-2-methyl- Synonym
- 5-Methoxy-2-methylbenzothiazole Synonym
- 2-Methyl-5-methoxy-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.24 g/mol | CAS Common Chemistry |
| 179.244 g/mol | RDKit | |
| 181.13 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=C(OC)C=CC2SC1C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NOS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SAQMNBWVOKYKPZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 43-47 °C | CAS Common Chemistry |
| Name | 5-Methoxy-2-methylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| 21.59 Ų | chempirical lib | |
| LogP | 2.6133200000000008 | RDKit |
| 2.6133 | RDKit | |
| Molar Refractivity | 50.90900000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 179.040484908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
External Resources
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MW = 179.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NOS.
