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Molecule
4-(1-Methylethyl)-2-Thiazolecarboxylic Acid
CAS: 300831-06-5 · C7H9NO2S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 300831-06-5
- Molecular Formula
- C7H9NO2S
- Molecular Mass
- 171.22 g/mol
Identifiers
CAS Registry Number
300831-06-5
SMILES
CC(C)c1csc(C(=O)O)n1
InChI Key
RDWHKWXYJQUZNS-UHFFFAOYSA-N
InChI
InChI=1S/C7H9NO2S/c1-4(2)5-3-11-6(8-5)7(9)10/h3-4H,1-2H3,(H,9,10)
Names and Synonyms
- 4-(1-Methylethyl)-2-Thiazolecarboxylic Acid Synonym
- 2-Thiazolecarboxylic acid, 4-(1-methylethyl)- Synonym
- 4-(1-Methylethyl)-2-thiazolecarboxylic acid Synonym
- 4-Isopropylthiazole-2-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.22 g/mol | CAS Common Chemistry |
| 171.22099999999998 g/mol | RDKit | |
| 171.221 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 |
| 49.66 Ų | chempirical lib | |
| LogP | 1.9647000000000001 | RDKit |
| 1.9647 | RDKit | |
| Molar Refractivity | 43.16230000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| Exact Mass | 171.035399528 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 171.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9NO2S.
