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Tioxolone
CAS: 4991-65-5 | C7H4O3S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4991-65-5
Molecular Formula:
C7H4O3S
Molecular Mass:
168.17 g/mol
Names and Synonyms:
Tioxolone
1,3-Benzoxathiol-2-one, 6-hydroxy-
6-Hydroxy-1,3-benzoxathiol-2-one
6-Hydroxy-2-oxo-1,3-benzoxathiole
6-Hydroxy-2-oxobenzoxathiole
Acnosan
Camyna
OL 110
Stepin
Thidoxol
Thioxolon
Tioxolon
Thioxolone
Acnosan (antiseborrheic)
Tioxolone
6-Hydroxybenz[d]oxathiol-2-one
6-(Hydroxy)benzo[d][1,3]oxathiol-2-one
Identifiers:
SMILES:
O=c1oc2cc(O)ccc2s1
InChI:
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
Key Properties
Melting Point
160 °C
CAS Common Chemistry
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 | 168.17 g/mol | CAS Common Chemistry |
| 168.17299999999997 g/mol | RDKit | |
| 167.988114988 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tioxolone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=CC(O)=CC=C2S1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H | CAS Common Chemistry |
| InChI Key | InChIKey=SLYPOVJCSQHITR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 160 °C | CAS Common Chemistry |
| Name | 6-Hydroxy-1,3-benzoxathiol-2-one | CAS Common Chemistry |
| Tioxolone | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 1.5601 | RDKit |
| Molar Refractivity | 42.02580000000001 | RDKit |
