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Molecule
Procysteine
CAS: 19771-63-2 · C4H5NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19771-63-2
- Molecular Formula
- C4H5NO3S
- Molecular Mass
- 147.15 g/mol
Identifiers
CAS Registry Number
19771-63-2
SMILES
O=C(O)[C@@H]1CSC(O)=N1
InChI Key
BMLMGCPTLHPWPY-REOHCLBHSA-N
InChI
InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1
Names and Synonyms
- Procysteine Common Name
- 4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)- Synonym
- 4-Thiazolidinecarboxylic acid, 2-oxo-, L- Synonym
- 4-Thiazolidinecarboxylic acid, 2-oxo-, (R)- Synonym
- (4R)-2-Oxo-4-thiazolidinecarboxylic acid Synonym
- L-2-Oxo-4-thiazolidinecarboxylic acid Synonym
- (R)-2-Oxothiazolidine-4-carboxylic acid Synonym
- Procysteine Synonym
- (R)-(-)-2-Oxothiazolidine-4-carboxylic acid Synonym
- 2-Oxo-L-thiazolidine-4-carboxylic acid Synonym
- (4R)-2-Oxothiazolidine-4-carboxylic acid Synonym
- (-)-2-Oxo-4-thiazolidinecarboxylic acid Synonym
- R-2-Oxo-1,3-thiazolidine-4-carboxylic acid Synonym
- (4R)-2-Oxo-1,3-thiazolidine-4-carboxylic acid Synonym
- (4R)-2-Oxo-1,3-thiazolidine-4-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.15 g/mol | CAS Common Chemistry |
| 147.15500000000003 g/mol | RDKit | |
| 147.155 g/mol | RDKit | |
| 147.148 g/mol | chempirical lib | |
| Canonical SMILES | O=C1SCC(N1)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C4H5NO3S/c6-3(7)2-1-9-4(8)5-2/h2H,1H2,(H,5,8)(H,6,7)/t2-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BMLMGCPTLHPWPY-REOHCLBHSA-N | CAS Common Chemistry |
| Melting Point | 171-173 °C | CAS Common Chemistry |
| Name | Procysteine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 0.10039999999999999 | RDKit |
| 0.1004 | RDKit | |
| Molar Refractivity | 33.94559999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 146.99901402 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 |
|---|
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 = 147.15 g/mol. Edit any field — others recompute live.
