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Isopropylthioxanthone
CAS: 83846-86-0 | C16H14OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83846-86-0
Molecular Formula:
C16H14OS
Molecular Mass:
254.35 g/mol
Names and Synonyms:
Isopropylthioxanthone
9H-Thioxanthen-9-one, 4-(1-methylethyl)-
4-(1-Methylethyl)-9H-thioxanthen-9-one
4-Isopropylthioxanthone
4-Isopropyl-9-thioxanthone
4-Isopropyl-9H-thioxanthen-9-one
Identifiers:
SMILES:
CC(C)c1cccc2c(=O)c3ccccc3sc12
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.35 g/mol | CAS Common Chemistry |
| 254.35399999999998 g/mol | RDKit | |
| 254.076536068 g/mol | RDKit | |
| 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 |
| 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 |
| Molar Refractivity | 79.69000000000004 | RDKit |
