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Molecule
Tiletamine
CAS: 14176-49-9 · C12H17NOS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14176-49-9
- Molecular Formula
- C12H17NOS
- Molecular Mass
- 223.34 g/mol
Identifiers
CAS Registry Number
14176-49-9
SMILES
CCNC1(c2cccs2)CCCCC1=O
InChI Key
QAXBVGVYDCAVLV-UHFFFAOYSA-N
InChI
InChI=1S/C12H17NOS/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
Names and Synonyms
- Tiletamine Synonym
- Cyclohexanone, 2-(ethylamino)-2-(2-thienyl)- Synonym
- 2-(Ethylamino)-2-(2-thienyl)cyclohexanone Synonym
- Tiletamine Synonym
- 2-(Ethylamino)-2-(thiophen-2-yl)cyclohexanone Synonym
- 2-(Ethylamino)-2-(thiophen-2-yl)cyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 223.34 g/mol | CAS Common Chemistry |
| 223.3409999999999 g/mol | RDKit | |
| 223.341 g/mol | RDKit | |
| Canonical SMILES | O=C1CCCCC1(NCC)C=2SC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H17NOS/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 | CAS Common Chemistry |
| InChI Key | InChIKey=QAXBVGVYDCAVLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tiletamine | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 2.6960000000000006 | RDKit |
| 2.696 | RDKit | |
| 2.74 | chempirical lib | |
| Molar Refractivity | 63.148700000000034 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| Exact Mass | 223.103085164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
100
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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.
External Resources
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MW = 223.34 g/mol. Edit any field — others recompute live.
