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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 Weight:
141.23899999999998 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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 141.23899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 141.061220352 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 2.5749200000000005 | RDKit |
| molecular_mass | 141.24 g/mol | Legacy Database |
| cas-canonical-smile | N=1C(=CSC1C(C)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H11NS/c1-5(2)7-8-6(3)4-9-7/h4-5H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=OFLXNHNYPQPQKW-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Isopropyl-4-methylthiazole None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 40.94000000000002 | RDKit |
