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Racecadotril
CAS: 81110-73-8 | C21H23NO4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
81110-73-8
Molecular Formula:
C21H23NO4S
Molecular Mass:
385.49 g/mol
Names and Synonyms:
Racecadotril
Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester
Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester, (±)-
Acetorphan
Racecadotril
Tiorfan
Redotil
Cadotril
Zedott
Hidrasec
Identifiers:
SMILES:
CC(=O)SCC(Cc1ccccc1)C(O)=NCC(=O)OCc1ccccc1
InChI:
InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25)
Key Properties
Melting Point
89 °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 | 385.49 g/mol | CAS Common Chemistry |
| 385.4850000000002 g/mol | RDKit | |
| 385.13477921599997 g/mol | RDKit | |
| Canonical SMILES | O=C(OCC=1C=CC=CC1)CNC(=O)C(CSC(=O)C)CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23NO4S/c1-16(23)27-15-19(12-17-8-4-2-5-9-17)21(25)22-13-20(24)26-14-18-10-6-3-7-11-18/h2-11,19H,12-15H2,1H3,(H,22,25) | CAS Common Chemistry |
| InChI Key | InChIKey=ODUOJXZPIYUATO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89 °C | CAS Common Chemistry |
| Name | Racecadotril | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 75.96 Ų | RDKit |
| LogP | 3.824900000000002 | RDKit |
| Molar Refractivity | 107.94380000000002 | RDKit |
