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2-Mercapto-4-Methyl-5-Thiazoleacetic Acid
CAS: 34272-64-5 | C6H7NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34272-64-5
Molecular Formula:
C6H7NO2S2
Molecular Mass:
189.26 g/mol
Names and Synonyms:
2-Mercapto-4-Methyl-5-Thiazoleacetic Acid
5-Thiazoleacetic acid, 2,3-dihydro-4-methyl-2-thioxo-
5-Thiazoleacetic acid, 2-mercapto-4-methyl-
2,3-Dihydro-4-methyl-2-thioxo-5-thiazoleacetic acid
2-Mercapto-4-methyl-5-thiazoleacetic acid
2-(2-Mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid
THR 221VI
2-Mercapto-4-methyl-5-(carboxymethyl)thiazole
(2-Mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid
2-(4-Methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetic acid
2-(4-Methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)acetic acid
2-(4-Methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid
Identifiers:
SMILES:
Cc1nc(S)sc1CC(=O)O
InChI:
InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)
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 | 189.26 g/mol | CAS Common Chemistry |
| 189.26099999999997 g/mol | RDKit | |
| 188.991820464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CC=1SC(=S)NC1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=KYBOCQHDFLVQIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Mercapto-4-methyl-5-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.19 Ų | RDKit |
| LogP | 1.3673199999999999 | RDKit |
| Molar Refractivity | 45.44280000000001 | RDKit |
