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Zuclopenthixol
CAS: 53772-83-1 | C22H25ClN2OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
53772-83-1
Molecular Formula:
C22H25ClN2OS
Molecular Mass:
400.97 g/mol
Names and Synonyms:
Zuclopenthixol
1-Piperazineethanol, 4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-
1-Piperazineethanol, 4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-, (Z)-
9H-Thioxanthene, 1-piperazineethanol deriv.
4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazineethanol
α-Clopenthixol
cis-Clopenthixol
Zuclopenthixol
(Z)-Clopenthixol
Clopixol depo
Clopixol
Cisordinol
cis-(Z)-Clopenthixol
Acuphase
Identifiers:
SMILES:
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI:
InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5-
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 | 400.97 g/mol | CAS Common Chemistry |
| 400.9750000000002 g/mol | RDKit | |
| 400.1376121 g/mol | RDKit | |
| Canonical SMILES | ClC1=CC=C2SC=3C=CC=CC3C(=CCCN4CCN(CCO)CC4)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C22H25ClN2OS/c23-17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)27-22)5-3-9-24-10-12-25(13-11-24)14-15-26/h1-2,4-8,16,26H,3,9-15H2/b18-5- | CAS Common Chemistry |
| InChI Key | InChIKey=WFPIAZLQTJBIFN-DVZOWYKESA-N | CAS Common Chemistry |
| Name | Zuclopenthixol | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.71 Ų | RDKit |
| LogP | 4.2363000000000035 | RDKit |
| Molar Refractivity | 113.67880000000004 | RDKit |
