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Molecule
Ticlopidine
CAS: 55142-85-3 · C14H14ClNS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55142-85-3
- Molecular Formula
- C14H14ClNS
- Molecular Mass
- 263.79 g/mol
Identifiers
CAS Registry Number
55142-85-3
SMILES
Clc1ccccc1CN1CCc2sccc2C1
InChI Key
PHWBOXQYWZNQIN-UHFFFAOYSA-N
InChI
InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2
Names and Synonyms
- Ticlopidine Common Name
- 5-[(2-Chlorophenyl)methyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine Synonym
- Thieno[3,2-c]pyridine, 5-[(2-chlorophenyl)methyl]-4,5,6,7-tetrahydro- Synonym
- Ticlopidine Synonym
- PCR 5332 Synonym
- Tiklyd Synonym
- Ticlid Synonym
- Ticlop Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 263.79 g/mol | CAS Common Chemistry |
| 263.793 g/mol | RDKit | |
| 265.676 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=CC=CC1CN2CC=3C=CSC3CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=PHWBOXQYWZNQIN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210-212 °C | CAS Common Chemistry |
| Name | Ticlopidine | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 3.24 Ų | RDKit |
| 3.01 Ų | chempirical lib | |
| LogP | 3.959800000000002 | RDKit |
| 3.9598 | RDKit | |
| Molar Refractivity | 73.58900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| Exact Mass | 263.053548128 g/mol | RDKit |
| Boiling Point | 117-120 °C @ 0.5 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
External Resources
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MW = 263.79 g/mol. Edit any field — others recompute live.
