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2-Ethyl-4-Methylthiazole
CAS: 15679-12-6 | C6H9NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15679-12-6
Molecular Formula:
C6H9NS
Molecular Weight:
127.21199999999999 g/mol
Names and Synonyms:
2-Ethyl-4-Methylthiazole
Thiazole, 2-ethyl-4-methyl-
2-Ethyl-4-methylthiazole
2-Ethyl-4-methyl-1,3-thiazole
Identifiers:
SMILES:
CCc1nc(C)cs1
InChI:
InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 127.21199999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 127.045570288 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.01392 | RDKit |
| molecular_mass | 127.21 g/mol | Legacy Database |
| cas-boiling-point | 162 °C None | Legacy Database |
| cas-canonical-smile | N1=C(SC=C1C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=VGRVKVGGUPOCMT-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Ethyl-4-methylthiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.229000000000006 | RDKit |
