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Molecule
2,5-Dimethylbenzothiazole
CAS: 95-26-1 · C9H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 95-26-1
- Molecular Formula
- C9H9NS
- Molecular Mass
- 163.25 g/mol
Identifiers
CAS Registry Number
95-26-1
SMILES
Cc1ccc2sc(C)nc2c1
InChI Key
XHANCLXYCNTZMM-UHFFFAOYSA-N
InChI
InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3
Names and Synonyms
- 2,5-Dimethylbenzothiazole Systematic Name
- Benzothiazole, 2,5-dimethyl- Synonym
- 2,5-Dimethylbenzothiazole Synonym
- 2,5-Dimethyl-1,3-benzothiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.25 g/mol | CAS Common Chemistry |
| 163.245 g/mol | RDKit | |
| 165.131 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=C(C=CC2SC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NS/c1-6-3-4-9-8(5-6)10-7(2)11-9/h3-5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHANCLXYCNTZMM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 172-173 °C | CAS Common Chemistry |
| Name | 2,5-Dimethylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.913140000000001 | RDKit |
| 2.9131 | RDKit | |
| Molar Refractivity | 49.094000000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 163.045570288 g/mol | RDKit |
| Boiling Point | 142-146 °C @ 10 Torr | CAS Common Chemistry |
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 = 163.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9NS.
