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Molecule
Isopropylthioxanthone
CAS: 83846-86-0 · C16H14OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83846-86-0
- Molecular Formula
- C16H14OS
- Molecular Mass
- 254.35 g/mol
Identifiers
CAS Registry Number
83846-86-0
SMILES
CC(C)c1cccc2c(=O)c3ccccc3sc12
InChI Key
IKVYHNPVKUNCJM-UHFFFAOYSA-N
InChI
InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3
Names and Synonyms
- Isopropylthioxanthone Synonym
- 9H-Thioxanthen-9-one, 4-(1-methylethyl)- Synonym
- 4-(1-Methylethyl)-9H-thioxanthen-9-one Synonym
- 4-Isopropylthioxanthone Synonym
- 4-Isopropyl-9-thioxanthone Synonym
- 4-Isopropyl-9H-thioxanthen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.35 g/mol | CAS Common Chemistry |
| 254.35399999999998 g/mol | RDKit | |
| 254.354 g/mol | RDKit | |
| 255.232 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isopropylthioxanthone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2SC=3C1=CC=CC3C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14OS/c1-10(2)11-7-5-8-13-15(17)12-6-3-4-9-14(12)18-16(11)13/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IKVYHNPVKUNCJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Isopropylthioxanthone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.538100000000003 | RDKit |
| 4.5381 | RDKit | |
| Molar Refractivity | 79.69000000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.2 | chempirical lib | |
| Exact Mass | 254.076536068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| 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 = 254.35 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H14OS.
