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Molecule
2-Ethyl-4-Methylthiazole
CAS: 15679-12-6 · C6H9NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15679-12-6
- Molecular Formula
- C6H9NS
- Molecular Mass
- 127.21 g/mol
Identifiers
CAS Registry Number
15679-12-6
SMILES
CCc1nc(C)cs1
InChI Key
VGRVKVGGUPOCMT-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3
Names and Synonyms
- 2-Ethyl-4-Methylthiazole Synonym
- Thiazole, 2-ethyl-4-methyl- Synonym
- 2-Ethyl-4-methylthiazole Synonym
- 2-Ethyl-4-methyl-1,3-thiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 127.21 g/mol | CAS Common Chemistry |
| 127.21199999999999 g/mol | RDKit | |
| 127.212 g/mol | RDKit | |
| Boiling Point | 162 °C | CAS Common Chemistry |
| Canonical SMILES | N1=C(SC=C1C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H9NS/c1-3-6-7-5(2)4-8-6/h4H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=VGRVKVGGUPOCMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Ethyl-4-methylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.01392 | RDKit |
| 2.0139 | RDKit | |
| Molar Refractivity | 36.229000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 127.045570288 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 127.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H9NS.
