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2,4-Dimethylthiazole
CAS: 541-58-2 | C5H7NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-58-2
Molecular Formula:
C5H7NS
Molecular Weight:
113.185 g/mol
Names and Synonyms:
2,4-Dimethylthiazole
NSC 7510
2,4-Dimethyl-1,3-thiazole
2,4-Methylthiazole
2,4-Dimethylthiazole
Thiazole, 2,4-dimethyl-
Identifiers:
SMILES:
Cc1csc(C)n1
InChI:
InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 113.19 g/mol | Legacy Database |
| density | 1.05 g/cm³ | Legacy Database |
| cas-boiling-point | 146 °C None | Legacy Database |
| cas-canonical-smile | N1=C(SC=C1C)C None | Legacy Database |
| cas-density | 1.0513 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H7NS/c1-4-3-7-5(2)6-4/h3H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OBSLLHNATPQFMJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 272 °C None | Legacy Database |
| cas-name | 2,4-Dimethylthiazole None | Legacy Database |
| LogP | 1.75994 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 113.185 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 113.029920224 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.58799999999999 | RDKit |
