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3-(4-Oxo-2-Thioxothiazolidin-3-Yl)Propanoic Acid
CAS: 7025-19-6 | C6H7NO3S2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7025-19-6
Molecular Formula:
C6H7NO3S2
Molecular Mass:
205.26 g/mol
Names and Synonyms:
3-(4-Oxo-2-Thioxothiazolidin-3-Yl)Propanoic Acid
3-Thiazolidinepropanoic acid, 4-oxo-2-thioxo-
3-Thiazolidinepropionic acid, 4-oxo-2-thioxo-
4-Oxo-2-thioxo-3-thiazolidinepropanoic acid
3-(β-Carboxyethyl)rhodanine
N-(2-Carboxyethyl)rhodanine
NSC 97091
3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid
Identifiers:
SMILES:
O=C(O)CCN1C(=O)CSC1=S
InChI:
InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
Key Properties
Melting Point
159 °C
CAS Common Chemistry
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 | 205.26 g/mol | CAS Common Chemistry |
| 205.26000000000002 g/mol | RDKit | |
| 204.986735084 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCN1C(=S)SCC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SWAHCTPCIUXXTQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | 3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.32139999999999974 | RDKit |
| Molar Refractivity | 49.02180000000001 | RDKit |
