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Tiletamine Hydrochloride
CAS: 14176-50-2 | C12H18ClNOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14176-50-2
Molecular Formula:
C12H18ClNOS
Molecular Mass:
259.80 g/mol
Names and Synonyms:
Tiletamine Hydrochloride
Cyclohexanone, 2-(ethylamino)-2-(2-thienyl)-, hydrochloride (1:1)
Cyclohexanone, 2-(ethylamino)-2-(2-thienyl)-, hydrochloride
2-(Ethylamino)-2-(2-thienyl)cyclohexanone hydrochloride
CI 634
Tiletamine hydrochloride
Tiletamin hydrochloride
CL 399
CN 54521-2
NSC 167740
Identifiers:
SMILES:
CCNC1(c2cccs2)CCCCC1=O.Cl
InChI:
InChI=1S/C12H17NOS.ClH/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14;/h5,7,9,13H,2-4,6,8H2,1H3;1H
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 | 259.80 g/mol | CAS Common Chemistry |
| 259.80199999999985 g/mol | RDKit | |
| 259.079762876 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CCCCC1(NCC)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NOS.ClH/c1-2-13-12(11-7-5-9-15-11)8-4-3-6-10(12)14;/h5,7,9,13H,2-4,6,8H2,1H3;1H | CAS Common Chemistry |
| InChI Key | InChIKey=ZUYKJZQOPXDNOK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tiletamine hydrochloride | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 29.1 Ų | RDKit |
| LogP | 3.117800000000002 | RDKit |
| Molar Refractivity | 70.39670000000002 | RDKit |
