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Molecule
Modafinil
CAS: 68693-11-8 · C15H15NO2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 68693-11-8
- Molecular Formula
- C15H15NO2S
- Molecular Mass
- 273.36 g/mol
Identifiers
CAS Registry Number
68693-11-8
SMILES
N=C(O)CS(=O)C(c1ccccc1)c1ccccc1
InChI Key
YFGHCGITMMYXAQ-UHFFFAOYSA-N
InChI
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)
Names and Synonyms
- Modafinil Common Name
- Acetamide, 2-[(diphenylmethyl)sulfinyl]- Synonym
- 2-[(Diphenylmethyl)sulfinyl]acetamide Synonym
- 2-(Benzhydrylsulfinyl)acetamide Synonym
- CRL 40476 Synonym
- Modafinil Synonym
- CEP 1538 Synonym
- Modiodal Synonym
- (±)-Modafinil Synonym
- Provigil Synonym
- CRC 40476 Synonym
- DEP 1538 Synonym
- Modaphonil Synonym
- 2-(Benzhydrylsulfinyl)acetamide Synonym
- 2-Diphenylmethanesulfinylacetamide Synonym
- 2-(Diphenyl-methanesulfinyl)-acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 273.36 g/mol | CAS Common Chemistry |
| 273.357 g/mol | RDKit | |
| 273.35 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N)CS(=O)C(C=1C=CC=CC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=YFGHCGITMMYXAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164-166 °C | CAS Common Chemistry |
| Name | Modafinil | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 61.15 Ų | RDKit |
| LogP | 3.0599700000000016 | RDKit |
| 3.06 | RDKit | |
| 2.83 | chempirical lib | |
| Molar Refractivity | 78.09190000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1333 | RDKit |
| 0.13 | chempirical lib | |
| Exact Mass | 273.08234972 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 273.36 g/mol. Edit any field — others recompute live.
