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2,5,6-Trimethylbenzothiazole
CAS: 5683-41-0 | C10H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5683-41-0
Molecular Formula:
C10H11NS
Molecular Mass:
177.27 g/mol
Names and Synonyms:
2,5,6-Trimethylbenzothiazole
Benzothiazole, 2,5,6-trimethyl-
2,5,6-Trimethylbenzothiazole
2,5,6-Trimethyl 1,3-benzothiazole
2,5,6-Trimethylbenzo[d]thiazole
Identifiers:
SMILES:
Cc1nc2cc(C)c(C)cc2s1
InChI:
InChI=1S/C10H11NS/c1-6-4-9-10(5-7(6)2)12-8(3)11-9/h4-5H,1-3H3
Key Properties
Boiling Point
130-143 °C @ Press: 7 Torr
CAS Common Chemistry
Melting Point
85-86 °C @ Solvent: Ligroine
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.27 g/mol | CAS Common Chemistry |
| 177.272 g/mol | RDKit | |
| 177.061220352 g/mol | RDKit | |
| Boiling Point | 130-143 °C @ Press: 7 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 53.831000000000024 | RDKit |
