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Molecule
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
Identifiers
CAS Registry Number
63547-13-7
SMILES
O=S(CC(O)=NO)C(c1ccccc1)c1ccccc1
InChI Key
CGNMLOKEMNBUAI-UHFFFAOYSA-N
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)
Names and Synonyms
- Adrafinil Common Name
- Acetamide, 2-[(diphenylmethyl)sulfinyl]-N-hydroxy- Synonym
- 2-[(Diphenylmethyl)sulfinyl]-N-hydroxyacetamide Synonym
- CRL 40028 Synonym
- Adrafinil Synonym
- Olmifon Synonym
- 2-Benzhydrylsulfinyl-N-hydroxyacetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 289.36 g/mol | CAS Common Chemistry |
| 289.35600000000005 g/mol | RDKit | |
| 289.356 g/mol | RDKit | |
| 289.349 g/mol | chempirical lib | |
| 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 |
| 2.8704 | RDKit | |
| Molar Refractivity | 79.58670000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 289.07726434 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 289.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H15NO3S.
