Back to Search
Molecule
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
Identifiers
CAS Registry Number
34272-64-5
SMILES
Cc1nc(S)sc1CC(=O)O
InChI Key
KYBOCQHDFLVQIB-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)
Names and Synonyms
- 2-Mercapto-4-Methyl-5-Thiazoleacetic Acid Synonym
- 5-Thiazoleacetic acid, 2,3-dihydro-4-methyl-2-thioxo- Synonym
- 5-Thiazoleacetic acid, 2-mercapto-4-methyl- Synonym
- 2,3-Dihydro-4-methyl-2-thioxo-5-thiazoleacetic acid Synonym
- 2-Mercapto-4-methyl-5-thiazoleacetic acid Synonym
- 2-(2-Mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid Synonym
- THR 221VI Synonym
- 2-Mercapto-4-methyl-5-(carboxymethyl)thiazole Synonym
- (2-Mercapto-4-methyl-1,3-thiazol-5-yl)acetic acid Synonym
- 2-(4-Methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetic acid Synonym
- 2-(4-Methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)acetic acid Synonym
- 2-(4-Methyl-2-sulfanyl-1,3-thiazol-5-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.26099999999997 g/mol | RDKit | |
| 189.261 g/mol | RDKit | |
| 191.14 g/mol | chempirical lib | |
| 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 |
| 1.3673 | RDKit | |
| Molar Refractivity | 45.44280000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| Exact Mass | 188.991820464 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 189.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H7NO2S2.
