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2-Isopropyl-4-Methylthiazole
CAS: 15679-13-7 | C7H11NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15679-13-7
Molecular Formula:
C7H11NS
Molecular Mass:
141.24 g/mol
Names and Synonyms:
2-Isopropyl-4-Methylthiazole
Thiazole, 4-methyl-2-(1-methylethyl)-
Thiazole, 2-isopropyl-4-methyl-
4-Methyl-2-(1-methylethyl)thiazole
2-Isopropyl-4-methylthiazole
Identifiers:
SMILES:
Cc1csc(C(C)C)n1
InChI:
InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3
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 | 141.24 g/mol | CAS Common Chemistry |
| 141.23899999999998 g/mol | RDKit | |
| 141.061220352 g/mol | RDKit | |
| Canonical SMILES | N=1C(=CSC1C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OFLXNHNYPQPQKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Isopropyl-4-methylthiazole | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| LogP | 2.5749200000000005 | RDKit |
| Molar Refractivity | 40.94000000000002 | RDKit |
