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Molecule
3-(4-Oxo-2-Thioxothiazolidin-3-Yl)Propanoic Acid
CAS: 7025-19-6 · C6H7NO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7025-19-6
- Molecular Formula
- C6H7NO3S2
- Molecular Mass
- 205.26 g/mol
Identifiers
CAS Registry Number
7025-19-6
SMILES
O=C(O)CCN1C(=O)CSC1=S
InChI Key
SWAHCTPCIUXXTQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H7NO3S2/c8-4-3-12-6(11)7(4)2-1-5(9)10/h1-3H2,(H,9,10)
Names and Synonyms
- 3-(4-Oxo-2-Thioxothiazolidin-3-Yl)Propanoic Acid Systematic Name
- 3-Thiazolidinepropanoic acid, 4-oxo-2-thioxo- Synonym
- 3-Thiazolidinepropionic acid, 4-oxo-2-thioxo- Synonym
- 4-Oxo-2-thioxo-3-thiazolidinepropanoic acid Synonym
- 3-(β-Carboxyethyl)rhodanine Synonym
- N-(2-Carboxyethyl)rhodanine Synonym
- NSC 97091 Synonym
- 3-(4-Oxo-2-thioxothiazolidin-3-yl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 205.26 g/mol | CAS Common Chemistry |
| 205.26000000000002 g/mol | RDKit | |
| 205.246 g/mol | chempirical lib | |
| 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 |
| 0.3214 | RDKit | |
| Molar Refractivity | 49.02180000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 204.986735084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 205.26 g/mol. Edit any field — others recompute live.
