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4-(1-Methylethyl)-2-Thiazolecarboxylic Acid
CAS: 300831-06-5 | C7H9NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
300831-06-5
Molecular Formula:
C7H9NO2S
Molecular Mass:
171.22 g/mol
Names and Synonyms:
4-(1-Methylethyl)-2-Thiazolecarboxylic Acid
2-Thiazolecarboxylic acid, 4-(1-methylethyl)-
4-(1-Methylethyl)-2-thiazolecarboxylic acid
4-Isopropylthiazole-2-carboxylic acid
Identifiers:
SMILES:
CC(C)c1csc(C(=O)O)n1
InChI:
InChI=1S/C7H9NO2S/c1-4(2)5-3-11-6(8-5)7(9)10/h3-4H,1-2H3,(H,9,10)
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 | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.035399528 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=NC(=CS1)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9NO2S/c1-4(2)5-3-11-6(8-5)7(9)10/h3-4H,1-2H3,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=RDWHKWXYJQUZNS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(1-Methylethyl)-2-thiazolecarboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.9647000000000001 | RDKit |
| Molar Refractivity | 43.16230000000001 | RDKit |
