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2-(4′-Hydroxyphenyl)-1,3-Dithiolane
CAS: 22068-49-1 | C9H10OS2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22068-49-1
Molecular Formula:
C9H10OS2
Molecular Mass:
198.31 g/mol
Names and Synonyms:
2-(4′-Hydroxyphenyl)-1,3-Dithiolane
Phenol, 4-(1,3-dithiolan-2-yl)-
Phenol, p-1,3-dithiolan-2-yl-
4-(1,3-Dithiolan-2-yl)phenol
2-(4-Hydroxyphenyl)-1,3-dithiolane
2-(4′-Hydroxyphenyl)-1,3-dithiolane
NSC 132849
Identifiers:
SMILES:
Oc1ccc(C2SCCS2)cc1
InChI:
InChI=1S/C9H10OS2/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-4,9-10H,5-6H2
Key Properties
Melting Point
119-120 °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 | 198.31 g/mol | CAS Common Chemistry |
| 198.312 g/mol | RDKit | |
| 198.01730694 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 55.763800000000025 | RDKit |
