2-(4′-Hydroxyphenyl)-1,3-dithiolane

C9H10OS2CAS 22068-49-1198.30 g/mol

Open in Covalent MOL file
HOSS
PhenolSulfide

Properties

Molecular formula
C9H10OS2
Molar mass
198.30 g/mol
Exact mass
198.0173 Da
Melting point
119–120 °C
logP
2.87Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 3
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
22068-49-1
SMILES
Oc1ccc(C2SCCS2)cc1
InChIKey
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

Weigh it out

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

Names and synonyms

5 names
  • 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
  • NSC 132849

Work with 2-(4′-Hydroxyphenyl)-1,3-dithiolane

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

4,4′,4′′-Methylidynetrisphenol603-44-150 % similar Octopamine104-14-347 % similar 4-Cyclohexylphenol1131-60-845 % similar Hexestrol84-16-245 % similar 4-Isopropylphenol99-89-844 % similar Hydroquinone123-31-943 % similar Synephrine582-84-342 % similar (±)-Octopamine hydrochloride770-05-842 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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