Back to Search
Vortioxetine
CAS: 508233-74-7 | C18H22N2S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
508233-74-7
Molecular Formula:
C18H22N2S
Molecular Mass:
298.45 g/mol
Names and Synonyms:
Vortioxetine
Piperazine, 1-[2-[(2,4-dimethylphenyl)thio]phenyl]-
1-[2-[(2,4-Dimethylphenyl)thio]phenyl]piperazine
Vortioxetine
Lu AA 21004
1-[2-(2,4-Dimethylphenylsulfanyl)phenyl]piperazine
Brintellix
Trintellix
Identifiers:
SMILES:
Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1
InChI:
InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3
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 | 298.45 g/mol | CAS Common Chemistry |
| 298.4550000000001 g/mol | RDKit | |
| 298.15036970399996 g/mol | RDKit | |
| Canonical SMILES | S(C=1C=CC=CC1N2CCNCC2)C3=CC=C(C=C3C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22N2S/c1-14-7-8-17(15(2)13-14)21-18-6-4-3-5-16(18)20-11-9-19-10-12-20/h3-8,13,19H,9-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YQNWZWMKLDQSAC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Vortioxetine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 15.27 Ų | RDKit |
| LogP | 3.8642400000000023 | RDKit |
| Molar Refractivity | 91.56370000000005 | RDKit |
