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Molecule
2,4-Diethylthioxanthone
CAS: 82799-44-8 · C17H16OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 82799-44-8
- Molecular Formula
- C17H16OS
- Molecular Mass
- 268.38 g/mol
Identifiers
CAS Registry Number
82799-44-8
SMILES
CCc1cc(CC)c2sc3ccccc3c(=O)c2c1
InChI Key
BTJPUDCSZVCXFQ-UHFFFAOYSA-N
InChI
InChI=1S/C17H16OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h5-10H,3-4H2,1-2H3
Names and Synonyms
- 2,4-Diethylthioxanthone Synonym
- 9H-Thioxanthen-9-one, 2,4-diethyl- Synonym
- Photoinitiator DETX Synonym
- Gencure DETX Synonym
- Omnirad DETX Synonym
- 2,4-Diethyl-9H-thioxanthen-9-one Synonym
- 2,4-Diethylthioxanthone Synonym
- Kayacure DETX Synonym
- Kayacure DETX-S Synonym
- DETX-S Synonym
- Speedcure DETX Synonym
- Genocure DETX Synonym
- Esacure DETX Synonym
- JRCure DETX Synonym
- DETX Synonym
- Daido UV-Cure DETX Synonym
- Chemcure JETX Synonym
- 2,4-Diethylthioxanthen-9-one Synonym
- Chivacure DETX Synonym
- Chemcure DETX Synonym
- Irgacure DETX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.38 g/mol | CAS Common Chemistry |
| 268.381 g/mol | RDKit | |
| 269.259 g/mol | chempirical lib | |
| Canonical SMILES | O=C1C=2C=CC=CC2SC=3C1=CC(=CC3CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C17H16OS/c1-3-11-9-12(4-2)17-14(10-11)16(18)13-7-5-6-8-15(13)19-17/h5-10H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTJPUDCSZVCXFQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Diethylthioxanthone | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.539500000000004 | RDKit |
| 4.5395 | RDKit | |
| Molar Refractivity | 84.35700000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.25 | chempirical lib | |
| Exact Mass | 268.092186132 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 = 268.38 g/mol. Edit any field — others recompute live.
