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Molecule
Zuclopenthixol
CAS: 53772-83-1 · C22H25ClN2OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 53772-83-1
- Molecular Formula
- C22H25ClN2OS
- Molecular Mass
- 400.97 g/mol
Identifiers
CAS Registry Number
53772-83-1
SMILES
OCCN1CCN(CC/C=C2/c3ccccc3Sc3ccc(Cl)cc32)CC1
InChI Key
WFPIAZLQTJBIFN-DVZOWYKESA-N
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-
Names and Synonyms
- Zuclopenthixol Synonym
- 1-Piperazineethanol, 4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]- Synonym
- 1-Piperazineethanol, 4-[3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-, (Z)- Synonym
- 9H-Thioxanthene, 1-piperazineethanol deriv. Synonym
- 4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazineethanol Synonym
- α-Clopenthixol Synonym
- cis-Clopenthixol Synonym
- Zuclopenthixol Synonym
- (Z)-Clopenthixol Synonym
- Clopixol depo Synonym
- Clopixol Synonym
- Cisordinol Synonym
- cis-(Z)-Clopenthixol Synonym
- Acuphase Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 400.97 g/mol | CAS Common Chemistry |
| 400.9750000000002 g/mol | RDKit | |
| 400.975 g/mol | RDKit | |
| 402.858 g/mol | chempirical lib | |
| 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 |
| 26.25 Ų | chempirical lib | |
| LogP | 4.2363000000000035 | RDKit |
| 4.2363 | RDKit | |
| Molar Refractivity | 113.67880000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| Exact Mass | 400.1376121 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.
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MW = 400.97 g/mol. Edit any field — others recompute live.
