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Molecule
Chlorprothixene Hydrochloride
CAS: 6469-93-8 · C18H19Cl2NS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6469-93-8
- Molecular Formula
- C18H19Cl2NS
- Molecular Mass
- 352.33 g/mol
Identifiers
CAS Registry Number
6469-93-8
SMILES
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.Cl
InChI Key
YWKRLOSRDGPEJR-KIUKIJHYSA-N
InChI
InChI=1S/C18H18ClNS.ClH/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18;/h3-4,6-10,12H,5,11H2,1-2H3;1H/b14-7-;
Names and Synonyms
- Chlorprothixene Hydrochloride Synonym
- 1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride (1:1), (3Z)- Synonym
- Thioxanthene-Δ9,γ-propylamine, 2-chloro-N,N-dimethyl-, hydrochloride, (Z)- Synonym
- 1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)- Synonym
- 1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (3Z)- Synonym
- 9H-Thioxanthene, 1-propanamine deriv. Synonym
- Truxal hydrochloride Synonym
- cis-Chlorprothixene hydrochloride Synonym
- Chlorprothixene hydrochloride Synonym
- NSC 169899 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 352.33 g/mol | CAS Common Chemistry |
| 354.21 g/mol | chempirical lib | |
| Canonical SMILES | Cl.ClC1=CC=C2SC=3C=CC=CC3C(=CCCN(C)C)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18ClNS.ClH/c1-20(2)11-5-7-14-15-6-3-4-8-17(15)21-18-10-9-13(19)12-16(14)18;/h3-4,6-10,12H,5,11H2,1-2H3;1H/b14-7-; | CAS Common Chemistry |
| InChI Key | InChIKey=YWKRLOSRDGPEJR-KIUKIJHYSA-N | CAS Common Chemistry |
| Melting Point | 207.5-208 °C | CAS Common Chemistry |
| Name | Chlorprothixene hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 5.609800000000004 | RDKit |
| 5.6098 | RDKit | |
| 5.14 | chempirical lib | |
| Molar Refractivity | 99.51500000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 351.061525968 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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120
100
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40
20
0 ppm
| 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 = 352.33 g/mol. Edit any field — others recompute live.
