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2,4,5-Trimethylthiazole
CAS: 13623-11-5 | C6H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13623-11-5
Molecular Formula:
C6H9NS
Molecular Mass:
127.21 g/mol
Names and Synonyms:
2,4,5-Trimethylthiazole
Thiazole, 2,4,5-trimethyl-
Thiazole, trimethyl-
2,4,5-Trimethylthiazole
Trimethylthiazole
NSC 170614
2,4,5-Trimethyl-1,3-thiazole
Identifiers:
SMILES:
Cc1nc(C)c(C)s1
InChI:
InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3
Key Properties
Boiling Point
164-166 °C
CAS Common Chemistry
Melting Point
213-215 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
1.03 g/cm³
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 | 127.21 g/mol | CAS Common Chemistry |
| 127.21199999999999 g/mol | RDKit | |
| 127.045570288 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.0327 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 164-166 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC(=C1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NS/c1-4-5(2)8-6(3)7-4/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BAMPVSWRQZNDQC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 213-215 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,4,5-Trimethylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| LogP | 2.06836 | RDKit |
| Molar Refractivity | 36.325 | RDKit |
