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4,4′-Thiobis[1,3-Benzenediol]
CAS: 97-29-0 | C12H10O4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
97-29-0
Molecular Formula:
C12H10O4S
Molecular Mass:
250.28 g/mol
Names and Synonyms:
4,4′-Thiobis[1,3-Benzenediol]
1,3-Benzenediol, 4,4′-thiobis-
Resorcinol, 4,4′-thiodi-
4,4′-Thiobis[1,3-benzenediol]
4,4′-Thiobis(resorcinol)
4,4′-Diresorcyl sulfide
4,4′-Thiodiresorcinol
Bis(2,4-dihydroxyphenyl) sulfide
2,2′,4,4′-Tetrahydroxydiphenyl sulfide
2,2′,4,4′-Tetrahydroxydiphenyl thioether
NSC 59828
2,2′,4,4′-Tetrahydroxybiphenyl sulfide
Identifiers:
SMILES:
Oc1ccc(Sc2ccc(O)cc2O)c(O)c1
InChI:
InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H
Key Properties
Melting Point
186-187 °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 | 250.28 g/mol | CAS Common Chemistry |
| 250.27500000000003 g/mol | RDKit | |
| 250.0299798 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C(SC2=CC=C(O)C=C2O)C(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4S/c13-7-1-3-11(9(15)5-7)17-12-4-2-8(14)6-10(12)16/h1-6,13-16H | CAS Common Chemistry |
| InChI Key | InChIKey=WEMYXYMZQRSPIA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C | CAS Common Chemistry |
| Name | 4,4′-Thiobis[1,3-benzenediol] | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 80.92 Ų | RDKit |
| LogP | 2.6602000000000006 | RDKit |
| Molar Refractivity | 63.66620000000003 | RDKit |
