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4-Methyl-2-(2-Methylpropyl)Thiazole
CAS: 61323-24-8 | C8H13NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
61323-24-8
Molecular Formula:
C8H13NS
Molecular Mass:
155.27 g/mol
Names and Synonyms:
4-Methyl-2-(2-Methylpropyl)Thiazole
Thiazole, 4-methyl-2-(2-methylpropyl)-
4-Methyl-2-(2-methylpropyl)thiazole
2-Isobutyl-4-methylthiazole
Identifiers:
SMILES:
Cc1csc(CC(C)C)n1
InChI:
InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3
Key Properties
Boiling Point
189 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 155.27 g/mol | CAS Common Chemistry |
| 155.266 g/mol | RDKit | |
| 155.076870416 g/mol | RDKit | |
| Boiling Point | 189 °C | CAS Common Chemistry |
| Canonical SMILES | N=1C(=CSC1CC(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H13NS/c1-6(2)4-8-9-7(3)5-10-8/h5-6H,4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JBUCYVMFLWLDIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-(2-methylpropyl)thiazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 |
| LogP | 2.6500200000000005 | RDKit |
| Molar Refractivity | 45.39300000000003 | RDKit |
