4,4′-Thiobis[1,3-benzenediol]

C₁₂H₁₀O₄SCAS 97-29-0250.27 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₀O₄S
Molar mass: 250.27 g/mol
Exact mass: 250.0300 Da
Melting point: 186–187 °C
logP: 2.66Crippen estimate
Polar surface area: 80.9 Å²
H-bond donors / acceptors: 4 / 5
Rotatable bonds: 2

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number

97-29-0

SMILES

Oc1ccc(Sc2ccc(O)cc2O)c(O)c1

InChIKey

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

1,3-Benzenediol, 4,4′-thiobis-
Resorcinol, 4,4′-thiodi-
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
4,4'-Thiodiresorcinol

Work with 4,4′-Thiobis[1,3-benzenediol]

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Hydroxyquinol533-73-357 % similar 4-Fluoro-1,3-dihydroxybenzene103068-41-348 % similar 4-Methylresorcinol496-73-148 % similar 4-Bromoresorcinol6626-15-948 % similar 4-Chlororesorcinol95-88-548 % similar Tris(2,4-dihydroxyphenyl)-1,3,5-triazine2125-23-746 % similar 4-Ethylresorcinol2896-60-845 % similar 2,4-Dihydroxybenzaldehyde95-01-245 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,3′-Sulfonylbis[phenol]46765-03-1 2,4'-Dihydroxydiphenyl sulfone5397-34-2 Bisphenol S80-09-1

Elsewhere

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