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Adrafinil
CAS: 63547-13-7 | C15H15NO3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
63547-13-7
Molecular Formula:
C15H15NO3S
Molecular Mass:
289.36 g/mol
Names and Synonyms:
Adrafinil
Acetamide, 2-[(diphenylmethyl)sulfinyl]-N-hydroxy-
2-[(Diphenylmethyl)sulfinyl]-N-hydroxyacetamide
CRL 40028
Adrafinil
Olmifon
2-Benzhydrylsulfinyl-N-hydroxyacetamide
Identifiers:
SMILES:
O=S(CC(O)=NO)C(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17)
Key Properties
Melting Point
159-160 °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 | 289.36 g/mol | CAS Common Chemistry |
| 289.35600000000005 g/mol | RDKit | |
| 289.07726434 g/mol | RDKit | |
| Canonical SMILES | O=C(NO)CS(=O)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO3S/c17-14(16-18)11-20(19)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15,18H,11H2,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=CGNMLOKEMNBUAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | Adrafinil | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.870400000000002 | RDKit |
| Molar Refractivity | 79.58670000000004 | RDKit |
