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Molecule
2,5,6-Trimethylbenzothiazole
CAS: 5683-41-0 · C10H11NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5683-41-0
- Molecular Formula
- C10H11NS
- Molecular Mass
- 177.27 g/mol
Identifiers
CAS Registry Number
5683-41-0
SMILES
Cc1nc2cc(C)c(C)cc2s1
InChI Key
ZZLZXZFVVOXVRG-UHFFFAOYSA-N
InChI
InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
Names and Synonyms
- 2,5,6-Trimethylbenzothiazole Synonym
- Benzothiazole, 2,5,6-trimethyl- Synonym
- 2,5,6-Trimethylbenzothiazole Synonym
- 2,5,6-Trimethyl 1,3-benzothiazole Synonym
- 2,5,6-Trimethylbenzo[d]thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.27 g/mol | CAS Common Chemistry |
| 177.272 g/mol | RDKit | |
| 177.265 g/mol | chempirical lib | |
| Canonical SMILES | N=1C=2C=C(C(=CC2SC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZZLZXZFVVOXVRG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 85-86 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 2,5,6-Trimethylbenzothiazole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 |
| LogP | 3.221560000000002 | RDKit |
| 3.2216 | RDKit | |
| Molar Refractivity | 53.831000000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 177.061220352 g/mol | RDKit |
| Boiling Point | 130-143 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 177.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H11NS.
