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4-Methyl-2-Thioxo-3(2H)-Thiazoleacetic Acid
CAS: 31090-12-7 | C6H7NO2S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31090-12-7
Molecular Formula:
C6H7NO2S2
Molecular Mass:
189.26 g/mol
Names and Synonyms:
4-Methyl-2-Thioxo-3(2H)-Thiazoleacetic Acid
3(2H)-Thiazoleacetic acid, 4-methyl-2-thioxo-
4-Thiazoline-3-acetic acid, 4-methyl-2-thioxo-
4-Methyl-2-thioxo-3(2H)-thiazoleacetic acid
3-Carboxymethyl-4-methyl-4-thiazoline-2-thione
2-(4-Methyl-2-thioxothiazol-3(2H)-yl)acetic acid
2-(4-Methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-3-yl)acetic acid
Identifiers:
SMILES:
Cc1csc(=S)n1CC(=O)O
InChI:
InChI=1S/C6H7NO2S2/c1-4-3-11-6(10)7(4)2-5(8)9/h3H,2H2,1H3,(H,8,9)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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
80
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.26 g/mol | CAS Common Chemistry |
| 189.261 g/mol | RDKit | |
| 188.991820464 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN1C(=S)SC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO2S2/c1-4-3-11-6(10)7(4)2-5(8)9/h3H,2H2,1H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=FVQQWSSTYVBNST-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methyl-2-thioxo-3(2H)-thiazoleacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 42.230000000000004 Ų | RDKit |
| LogP | 1.6721100000000002 | RDKit |
| Molar Refractivity | 45.515800000000006 | RDKit |
