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Molecule
Zotepine
CAS: 26615-21-4 · C18H18ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 26615-21-4
- Molecular Formula
- C18H18ClNOS
- Molecular Mass
- 331.87 g/mol
Identifiers
CAS Registry Number
26615-21-4
SMILES
CN(C)CCOC1=Cc2ccccc2Sc2ccc(Cl)cc21
InChI Key
HDOZVRUNCMBHFH-UHFFFAOYSA-N
InChI
InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3
Names and Synonyms
- Zotepine Synonym
- Ethanamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- Synonym
- Ethylamine, 2-[(8-chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethyl- Synonym
- Dibenzo[b,f]thiepin, ethanamine deriv. Synonym
- 2-[(8-Chlorodibenzo[b,f]thiepin-10-yl)oxy]-N,N-dimethylethanamine Synonym
- Zotepine Synonym
- Lodopin Synonym
- Nipolept Synonym
- Setous Synonym
- Losizopilon Synonym
- Zoleptil Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 331.87 g/mol | CAS Common Chemistry |
| 331.8680000000001 g/mol | RDKit | |
| 331.868 g/mol | RDKit | |
| 333.751 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=2SC=3C=CC=CC3C=C(OCCN(C)C)C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18ClNOS/c1-20(2)9-10-21-16-11-13-5-3-4-6-17(13)22-18-8-7-14(19)12-15(16)18/h3-8,11-12H,9-10H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HDOZVRUNCMBHFH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90-91 °C | CAS Common Chemistry |
| Name | Zotepine | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 12.47 Ų | RDKit |
| 12.24 Ų | chempirical lib | |
| LogP | 4.880900000000004 | RDKit |
| 4.8809 | RDKit | |
| Molar Refractivity | 94.39400000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 331.07976287599996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 331.87 g/mol. Edit any field — others recompute live.
