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Molecule
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
Identifiers
CAS Registry Number
113-59-7
SMILES
CN(C)CC/C=C1/c2ccccc2Sc2ccc(Cl)cc21
InChI Key
WSPOMRSOLSGNFJ-AUWJEWJLSA-N
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-
Names and Synonyms
- Chlorprothixene Common Name
- 1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (3Z)- Synonym
- 1-Propanamine, 3-(2-chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-, (Z)- Synonym
- Thioxanthene-Δ9,γ-propylamine, 2-chloro-N,N-dimethyl-, (Z)- Synonym
- 9H-Thioxanthene, 1-propanamine deriv. Synonym
- (3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)-N,N-dimethyl-1-propanamine Synonym
- MK 184 Synonym
- N 714 Synonym
- Ro 4-0403 Synonym
- Chlorprothixene Synonym
- CPT Synonym
- CPX Synonym
- Iaractan Synonym
- Taractan Synonym
- Tarasan Synonym
- Truxal Synonym
- Chlorprothixen Synonym
- Chlorprotixene Synonym
- α-Chlorprothixene Synonym
- Chlorprotixen Synonym
- Chlothixen Synonym
- Traquilan Synonym
- Trictal Synonym
- Paxyl Synonym
- Truxil Synonym
- Vetacalm Synonym
- Rentovet Synonym
- Tactaran Synonym
- cis-Chlorprothixene Synonym
- Tardan Synonym
- Ro 4-04033 Synonym
- Truxaletten Synonym
- Chorprothixene Synonym
- Cloxan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.87 g/mol | CAS Common Chemistry |
| 315.869 g/mol | RDKit | |
| 317.752 g/mol | chempirical lib | |
| 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 |
| 3.01 Ų | chempirical lib | |
| LogP | 5.188000000000004 | RDKit |
| 5.188 | RDKit | |
| Molar Refractivity | 92.26700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 315.084848256 g/mol | RDKit |
| Boiling Point | 160 °C @ 0.04 Torr | CAS Common Chemistry |
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 |
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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 = 315.87 g/mol. Edit any field — others recompute live.
