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Molecule
Tioxolone
CAS: 4991-65-5 · C7H4O3S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4991-65-5
- Molecular Formula
- C7H4O3S
- Molecular Mass
- 168.17 g/mol
Identifiers
CAS Registry Number
4991-65-5
SMILES
O=c1oc2cc(O)ccc2s1
InChI Key
SLYPOVJCSQHITR-UHFFFAOYSA-N
InChI
InChI=1S/C7H4O3S/c8-4-1-2-6-5(3-4)10-7(9)11-6/h1-3,8H
Names and Synonyms
- Tioxolone Common Name
- 1,3-Benzoxathiol-2-one, 6-hydroxy- Synonym
- 6-Hydroxy-1,3-benzoxathiol-2-one Synonym
- 6-Hydroxy-2-oxo-1,3-benzoxathiole Synonym
- 6-Hydroxy-2-oxobenzoxathiole Synonym
- Acnosan Synonym
- Camyna Synonym
- OL 110 Synonym
- Stepin Synonym
- Thidoxol Synonym
- Thioxolon Synonym
- Tioxolon Synonym
- Thioxolone Synonym
- Acnosan (antiseborrheic) Synonym
- Tioxolone Synonym
- 6-Hydroxybenz[d]oxathiol-2-one Synonym
- 6-(Hydroxy)benzo[d][1,3]oxathiol-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.17 g/mol | CAS Common Chemistry |
| 168.17299999999997 g/mol | RDKit | |
| 168.173 g/mol | RDKit | |
| 168.166 g/mol | chempirical lib | |
| 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 |
| 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 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.988114988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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100
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40
20
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 = 168.17 g/mol. Edit any field — others recompute live.
