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Chlorprothixene Hydrochloride
CAS: 6469-93-8 | C18H19Cl2NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6469-93-8
Molecular Formula:
C18H19Cl2NS
Molecular Mass:
352.33 g/mol
Names and Synonyms:
Chlorprothixene Hydrochloride
1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride (1:1), (3Z)-
Thioxanthene-Δ9,γ-propylamine, 2-chloro-N,N-dimethyl-, hydrochloride, (Z)-
1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (Z)-
1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, hydrochloride, (3Z)-
9H-Thioxanthene, 1-propanamine deriv.
Truxal hydrochloride
cis-Chlorprothixene hydrochloride
Chlorprothixene hydrochloride
NSC 169899
Identifiers:
SMILES:
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21.Cl
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-;
Key Properties
Melting Point
207.5-208 °C
CAS Common Chemistry
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 | 352.33 g/mol | CAS Common Chemistry |
| 351.061525968 g/mol | RDKit | |
| 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 |
| LogP | 5.609800000000004 | RDKit |
| Molar Refractivity | 99.51500000000003 | RDKit |
