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Molecule
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
Identifiers
CAS Registry Number
81110-73-8
SMILES
CC(=O)SCC(Cc1ccccc1)C(O)=NCC(=O)OCc1ccccc1
InChI Key
ODUOJXZPIYUATO-UHFFFAOYSA-N
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)
Names and Synonyms
- Racecadotril Synonym
- Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester Synonym
- Glycine, N-[2-[(acetylthio)methyl]-1-oxo-3-phenylpropyl]-, phenylmethyl ester, (±)- Synonym
- Acetorphan Synonym
- Racecadotril Synonym
- Tiorfan Synonym
- Redotil Synonym
- Cadotril Synonym
- Zedott Synonym
- Hidrasec Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 385.49 g/mol | CAS Common Chemistry |
| 385.4850000000002 g/mol | RDKit | |
| 385.485 g/mol | RDKit | |
| 385.478 g/mol | chempirical lib | |
| 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 |
| 3.8249 | RDKit | |
| 3.98 | chempirical lib | |
| Molar Refractivity | 107.94380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 385.13477921599997 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 385.49 g/mol. Edit any field — others recompute live.
