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Molecule
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
Identifiers
CAS Registry Number
97-29-0
SMILES
Oc1ccc(Sc2ccc(O)cc2O)c(O)c1
InChI Key
WEMYXYMZQRSPIA-UHFFFAOYSA-N
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
Names and Synonyms
- 4,4′-Thiobis[1,3-Benzenediol] Systematic Name
- 1,3-Benzenediol, 4,4′-thiobis- Synonym
- Resorcinol, 4,4′-thiodi- Synonym
- 4,4′-Thiobis[1,3-benzenediol] Synonym
- 4,4′-Thiobis(resorcinol) Synonym
- 4,4′-Diresorcyl sulfide Synonym
- 4,4′-Thiodiresorcinol Synonym
- Bis(2,4-dihydroxyphenyl) sulfide Synonym
- 2,2′,4,4′-Tetrahydroxydiphenyl sulfide Synonym
- 2,2′,4,4′-Tetrahydroxydiphenyl thioether Synonym
- NSC 59828 Synonym
- 2,2′,4,4′-Tetrahydroxybiphenyl sulfide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.28 g/mol | CAS Common Chemistry |
| 250.27500000000003 g/mol | RDKit | |
| 250.275 g/mol | RDKit | |
| 252.161 g/mol | chempirical lib | |
| 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 |
| 2.6602 | RDKit | |
| Molar Refractivity | 63.66620000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 250.0299798 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 250.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4S.
