Back to Search
Chlorprothixene
CAS: 113-59-7 | C18H18ClNS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
113-59-7
Molecular Formula:
C18H18ClNS
Molecular Mass:
315.87 g/mol
Names and Synonyms:
Chlorprothixene
1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3Z)-
1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (Z)-
Thioxanthene-Δ9,γ-propylamine, 2-chloro-N,N-dimethyl-, (Z)-
9H-Thioxanthene, 1-propanamine deriv.
(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine
MK 184
N 714
Ro 4-0403
Chlorprothixene
CPT
CPX
Iaractan
Taractan
Tarasan
Truxal
Chlorprothixen
Chlorprotixene
α-Chlorprothixene
Chlorprotixen
Chlothixen
Traquilan
Trictal
Paxyl
Truxil
Vetacalm
Rentovet
Tactaran
cis-Chlorprothixene
Tardan
Ro 4-04033
Truxaletten
Chorprothixene
Cloxan
Identifiers:
SMILES:
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChI:
InChI=1S/C18H18ClNS/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/b14-7-
Key Properties
Boiling Point
160 °C @ Press: 0.04 Torr
CAS Common Chemistry
Melting Point
97-98 °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 | 315.87 g/mol | CAS Common Chemistry |
| 315.869 g/mol | RDKit | |
| 315.084848256 g/mol | RDKit | |
| Boiling Point | 160 °C @ Press: 0.04 Torr | CAS Common Chemistry |
| Canonical SMILES | ClC1=CC=C2SC=3C=CC=CC3C(=CCCN(C)C)C2=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C18H18ClNS/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/b14-7- | CAS Common Chemistry |
| InChI Key | InChIKey=WSPOMRSOLSGNFJ-AUWJEWJLSA-N | CAS Common Chemistry |
| Melting Point | 97-98 °C | CAS Common Chemistry |
| Name | Chlorprothixene | CAS Common Chemistry |
| Heavy Atom Count | 21 | 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 | 5.188000000000004 | RDKit |
| Molar Refractivity | 92.26700000000004 | RDKit |
