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Molecule
2-Isobutyl-4,5-Dimethylthiazole
CAS: 53498-32-1 · C9H15NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53498-32-1
- Molecular Formula
- C9H15NS
- Molecular Mass
- 169.29 g/mol
Identifiers
CAS Registry Number
53498-32-1
SMILES
Cc1nc(CC(C)C)sc1C
InChI Key
NSVPHVLZAKJSGV-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3
Names and Synonyms
- 2-Isobutyl-4,5-Dimethylthiazole Synonym
- Thiazole, 4,5-dimethyl-2-(2-methylpropyl)- Synonym
- 4,5-Dimethyl-2-(2-methylpropyl)thiazole Synonym
- 2-Isobutyl-4,5-dimethylthiazole Synonym
- 4,5-Dimethyl-2-isobutylthiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.29 g/mol | CAS Common Chemistry |
| 169.29299999999998 g/mol | RDKit | |
| 169.293 g/mol | RDKit | |
| 171.179 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=C(SC1CC(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NS/c1-6(2)5-9-10-7(3)8(4)11-9/h6H,5H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSVPHVLZAKJSGV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isobutyl-4,5-dimethylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 12.89 Ų | RDKit |
| 12.36 Ų | chempirical lib | |
| LogP | 2.9584400000000013 | RDKit |
| 2.9584 | RDKit | |
| Molar Refractivity | 50.13000000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| Exact Mass | 169.09252048 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 169.29 g/mol. Edit any field — others recompute live.
