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Modafinil
CAS: 68693-11-8 | C15H15NO2S
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
68693-11-8
Molecular Formula:
C15H15NO2S
Molecular Mass:
273.36 g/mol
Names and Synonyms:
Modafinil
Acetamide, 2-[(diphenylmethyl)sulfinyl]-
2-[(Diphenylmethyl)sulfinyl]acetamide
2-(Benzhydrylsulfinyl)acetamide
CRL 40476
Modafinil
CEP 1538
Modiodal
(±)-Modafinil
Provigil
CRC 40476
DEP 1538
Modaphonil
2-(Benzhydrylsulfinyl)acetamide
2-Diphenylmethanesulfinylacetamide
2-(Diphenyl-methanesulfinyl)-acetamide
Identifiers:
SMILES:
N=C(O)CS(=O)C(c1ccccc1)c1ccccc1
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)
Key Properties
Melting Point
164-166 °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 | 273.36 g/mol | CAS Common Chemistry |
| 273.357 g/mol | RDKit | |
| 273.08234972 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 78.09190000000004 | RDKit |
