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Molecule
3-(Carboxymethyl)Rhodanine
CAS: 5718-83-2 · C5H5NO3S2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5718-83-2
- Molecular Formula
- C5H5NO3S2
- Molecular Mass
- 191.23 g/mol
Identifiers
CAS Registry Number
5718-83-2
SMILES
O=C(O)CN1C(=O)CSC1=S
InChI Key
JGRMXPSUZIYDRR-UHFFFAOYSA-N
InChI
InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9)
Names and Synonyms
- 3-(Carboxymethyl)Rhodanine Synonym
- 3-Thiazolidineacetic acid, 4-oxo-2-thioxo- Synonym
- 4-Oxo-2-thioxo-3-thiazolidineacetic acid Synonym
- 3-Rhodanineacetic acid Synonym
- N-(Carboxymethyl)rhodanine Synonym
- Rhodanine-N-acetic acid Synonym
- 3-(Carboxymethyl)rhodanine Synonym
- 4-Oxo-2-thioxothiazolidine-3-acetic acid Synonym
- Rhodanine-3-ethanoic acid Synonym
- (4-Oxo-2-thioxothiazolidin-3-yl)acetic acid Synonym
- NSC 40450 Synonym
- (4-Oxo-2-thioxo-1,3-thiazolidin-3-yl)acetic acid Synonym
- 2-(4-Oxo-2-thioxothiazolidin-3-yl)acetic acid Synonym
- 3-Carboxymethyl-2-thioxo-4-thiazolidone Synonym
- 2-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.23 g/mol | CAS Common Chemistry |
| 191.233 g/mol | RDKit | |
| 191.219 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)CN1C(=S)SCC1=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=JGRMXPSUZIYDRR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Carboxymethyl)rhodanine | 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 | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | -0.0687000000000002 | RDKit |
| -0.0687 | RDKit | |
| Molar Refractivity | 44.40480000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 190.97108502 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 191.23 g/mol. Edit any field — others recompute live.
