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Molecule
(R)-Duloxetine
CAS: 116539-60-7 · C18H19NOS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 116539-60-7
- Molecular Formula
- C18H19NOS
- Molecular Mass
- 297.42 g/mol
Identifiers
CAS Registry Number
116539-60-7
SMILES
CNCC[C@@H](Oc1cccc2ccccc12)c1cccs1
InChI Key
ZEUITGRIYCTCEM-QGZVFWFLSA-N
InChI
InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1
Names and Synonyms
- (R)-Duloxetine Common Name
- 2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, (γR)- Synonym
- 2-Thiophenepropanamine, N-methyl-γ-(1-naphthalenyloxy)-, (R)- Synonym
- (γR)-N-Methyl-γ-(1-naphthalenyloxy)-2-thiophenepropanamine Synonym
- (R)-Duloxetine Synonym
- (R)-N-Methyl-3-(1-naphthoxy)-3-(2-thienyl)propylamine Synonym
- (3R)-N-Methyl-3-naphthalen-1-yloxy-3-thiophen-2-ylpropan-1-amine Synonym
- (-)-Duloxetine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 297.42 g/mol | CAS Common Chemistry |
| 297.423 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=CC=2C=CC=CC12)C(C=3SC=CC3)CCNC | CAS Common Chemistry |
| InChI | InChI=1S/C18H19NOS/c1-19-12-11-17(18-10-5-13-21-18)20-16-9-4-7-14-6-2-3-8-15(14)16/h2-10,13,17,19H,11-12H2,1H3/t17-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=ZEUITGRIYCTCEM-QGZVFWFLSA-N | CAS Common Chemistry |
| Name | (R)-Duloxetine | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 21.259999999999998 Ų | RDKit |
| 21.26 Ų | RDKit | |
| LogP | 4.630900000000003 | RDKit |
| 4.6309 | RDKit | |
| Molar Refractivity | 90.17970000000005 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| Exact Mass | 297.11873522800005 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 297.42 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C18H19NOS.
