1,4-Benzenedithiol

C₆H₆S₂CAS 624-39-5142.23 g/mol

Open in Covalent MOL file

Thiol

Properties

Molecular formula: C₆H₆S₂
Molar mass: 142.23 g/mol
Exact mass: 141.9911 Da
Melting point: 98 °C
logP: 2.26Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 2 / 2
Rotatable bonds: 0

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H318 Causes serious eye damage80% of notifiers
H319 Causes serious eye irritation20% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation80% of notifiers

Aggregated from 5 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, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

624-39-5

SMILES

Sc1ccc(S)cc1

InChIKey

WYLQRHZSKIDFEP-UHFFFAOYSA-N

InChI

InChI=1S/C6H6S2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

Weigh it out

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

Names and synonyms

4 names

p-Benzenedithiol
1,4-Dimercaptobenzene
Hydroquinone disulfide
4-Mercaptothiophenol

Work with 1,4-Benzenedithiol

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

Thiophenol108-98-562 % similar 4-Methylbenzenethiol106-45-660 % similar 4-Bromothiophenol106-53-660 % similar 4-Chlorobenzenethiol106-54-760 % similar 4-Aminothiophenol1193-02-860 % similar 4,4'-Thiodibenzenethiol19362-77-760 % similar 4-Fluorobenzenethiol371-42-660 % similar 4-Mercaptophenol637-89-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzene-1,2-dithiol17534-15-5 1,3-Benzenedithiol626-04-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook