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Molecule
4,5-Dimethyl-2-(1-Methylethyl)Thiazole
CAS: 53498-30-9 · C8H13NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53498-30-9
- Molecular Formula
- C8H13NS
- Molecular Mass
- 155.27 g/mol
Identifiers
CAS Registry Number
53498-30-9
SMILES
Cc1nc(C(C)C)sc1C
InChI Key
GDYKEHYOOVICQZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3
Names and Synonyms
- 4,5-Dimethyl-2-(1-Methylethyl)Thiazole Synonym
- Thiazole, 4,5-dimethyl-2-(1-methylethyl)- Synonym
- 4,5-Dimethyl-2-(1-methylethyl)thiazole Synonym
- 2-Isopropyl-4,5-dimethylthiazole Synonym
- 4,5-Dimethyl-2-isopropylthiazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.27 g/mol | CAS Common Chemistry |
| 155.26599999999996 g/mol | RDKit | |
| 155.266 g/mol | RDKit | |
| 157.152 g/mol | chempirical lib | |
| Canonical SMILES | N=1C(=C(SC1C(C)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NS/c1-5(2)8-9-6(3)7(4)10-8/h5H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDYKEHYOOVICQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,5-Dimethyl-2-(1-methylethyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.8833400000000013 | RDKit |
| 2.8833 | RDKit | |
| Molar Refractivity | 45.67700000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.625 | RDKit |
| Exact Mass | 155.076870416 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 155.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H13NS.
