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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 Weight:
147.15500000000003 g/mol
Names and Synonyms:
Procysteine
(4R)-2-Oxo-1,3-thiazolidine-4-carboxylic acid
(4R)-2-Oxo-1,3-thiazolidine-4-carboxylic acid
R-2-Oxo-1,3-thiazolidine-4-carboxylic acid
(-)-2-Oxo-4-thiazolidinecarboxylic acid
(4R)-2-Oxothiazolidine-4-carboxylic acid
2-Oxo-L-thiazolidine-4-carboxylic acid
(R)-(-)-2-Oxothiazolidine-4-carboxylic acid
Procysteine
(R)-2-Oxothiazolidine-4-carboxylic acid
L-2-Oxo-4-thiazolidinecarboxylic acid
(4R)-2-Oxo-4-thiazolidinecarboxylic acid
4-Thiazolidinecarboxylic acid, 2-oxo-, (R)-
4-Thiazolidinecarboxylic acid, 2-oxo-, L-
4-Thiazolidinecarboxylic acid, 2-oxo-, (4R)-
Identifiers:
SMILES:
O=C(O)[C@@H]1CSC(O)=N1
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
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.15500000000003 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.99901402 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 69.89 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.10039999999999999 | RDKit |
| molecular_mass | 147.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C1SCC(N1)C(=O)O None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=BMLMGCPTLHPWPY-REOHCLBHSA-N None | Legacy Database |
| cas-melting-point | 171-173 °C None | Legacy Database |
| cas-name | Procysteine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.94559999999999 | RDKit |
