Desmethylanethol trithione

C₉H₆OS₃CAS 18274-81-2226.33 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₉H₆OS₃
Molar mass: 226.33 g/mol
Exact mass: 225.9581 Da
logP: 3.91Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 4
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

18274-81-2

SMILES

C1=CC(=CC=C1C2=CC(=S)SS2)O

InChIKey

IWBBKLMHAILHAR-UHFFFAOYSA-N

InChI

InChI=1S/C9H6OS3/c10-7-3-1-6(2-4-7)8-5-9(11)13-12-8/h1-5,10H

Weigh it out

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

Work with Desmethylanethol trithione

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

5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione532-11-656 % similar 4,4′-Dihydroxybiphenyl92-88-642 % similar 2-(4-Hydroxyphenyl)-1-benzothiophene-6-ol63676-22-242 % similar 4-Phenylphenol92-69-337 % similar Hydroquinone123-31-936 % similar 4-Bromo-4'-hydroxybiphenyl29558-77-835 % similar 4′-Cyano-4-hydroxybiphenyl19812-93-235 % similar 4-Hydroxy-4′-iodobiphenyl29558-78-934 % similar

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

Elsewhere

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