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Molecule
Thioxanthone
CAS: 492-22-8 · C13H8OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 492-22-8
- Molecular Formula
- C13H8OS
- Molecular Mass
- 212.27 g/mol
Identifiers
CAS Registry Number
492-22-8
SMILES
O=c1c2ccccc2sc2ccccc12
InChI Key
YRHRIQCWCFGUEQ-UHFFFAOYSA-N
InChI
InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H
Names and Synonyms
- Thioxanthone Common Name
- 9H-Thioxanthen-9-one Synonym
- Thioxanthen-9-one Synonym
- Thiaxanthone Synonym
- Thioxanthone Synonym
- 9H-Thioxanthene, 9-oxo- Synonym
- Thioxanthenone Synonym
- 10-Thioxanthone Synonym
- Thiaxanthenone Synonym
- 9-Thioxanthone Synonym
- Thiaxanthon Synonym
- 9H-Thiaxanthen-9-one Synonym
- Thioxanthone TX Synonym
- NSC 15912 Synonym
- NSC 54677 Synonym
- NSC 658181 Synonym
- 9-Thianthracen-10-one Synonym
- Esacure ITX Synonym
- Dibenzo[b,e]thiopyran-10-one Synonym
- TX Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.27 g/mol | CAS Common Chemistry |
| 212.273 g/mol | RDKit | |
| 215.167 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thioxanthone | CAS Common Chemistry |
| Boiling Point | 373 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2SC=3C=CC=CC31 | CAS Common Chemistry |
| InChI | InChI=1S/C13H8OS/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8H | CAS Common Chemistry |
| InChI Key | InChIKey=YRHRIQCWCFGUEQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 209 °C | CAS Common Chemistry |
| Name | Thioxanthone | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.4147000000000016 | RDKit |
| 3.4147 | RDKit | |
| Molar Refractivity | 65.60100000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 212.029585876 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 212.27 g/mol. Edit any field — others recompute live.
