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Molecule
2-(4′-Hydroxyphenyl)-1,3-Dithiolane
CAS: 22068-49-1 · C9H10OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22068-49-1
- Molecular Formula
- C9H10OS2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
22068-49-1
SMILES
Oc1ccc(C2SCCS2)cc1
InChI Key
LTNPCGWCUVDEEY-UHFFFAOYSA-N
InChI
InChI=1S/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2
Names and Synonyms
- 2-(4′-Hydroxyphenyl)-1,3-Dithiolane Systematic Name
- Phenol, 4-(1,3-dithiolan-2-yl)- Synonym
- Phenol, p-1,3-dithiolan-2-yl- Synonym
- 4-(1,3-Dithiolan-2-yl)phenol Synonym
- 2-(4-Hydroxyphenyl)-1,3-dithiolane Synonym
- 2-(4′-Hydroxyphenyl)-1,3-dithiolane Synonym
- NSC 132849 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.312 g/mol | RDKit | |
| 198.298 g/mol | chempirical lib | |
| Canonical SMILES | OC1=CC=C(C=C1)C2SCCS2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LTNPCGWCUVDEEY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 2-(4′-Hydroxyphenyl)-1,3-dithiolane | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.870800000000001 | RDKit |
| 2.8708 | RDKit | |
| 3.1 | chempirical lib | |
| Molar Refractivity | 55.763800000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 198.01730694 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| 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 = 198.31 g/mol. Edit any field — others recompute live.
