1,3-Benzenedithiol
Properties
- Molecular formula
- C6H6S2
- Molar mass
- 142.23 g/mol
- Exact mass
- 141.9911 Da
- Melting point
- 27 °C
- Boiling point
- 245 °C
- logP
- 2.26Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 2 / 2
- Rotatable bonds
- 0
Hazards
Danger
- H302 Harmful if swallowed11.1% of notifiers
- H312 Harmful in contact with skin11.1% of notifiers
- H315 Causes skin irritation100% of notifiers
- H318 Causes serious eye damage95.6% of notifiers
- H332 Harmful if inhaled11.1% of notifiers
- H335 May cause respiratory irritation86.7% of notifiers
Aggregated from 45 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
626-04-0SMILES
Sc1cccc(S)c1InChIKey
ZWOASCVFHSYHOB-UHFFFAOYSA-NInChI
InChI=1S/C6H6S2/c7-5-2-1-3-6(8)4-5/h1-4,7-8HWeigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- m-Benzenedithiol
- 1,3-Dimercaptobenzene
- Dithioresorcinol
- Thioresorcinol
Work with 1,3-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
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
3-Chlorothiophenol2037-31-263 % similar
3-Fluorothiophenol2557-77-963 % similar
3-Methylbenzenethiol108-40-760 % similar
3-Aminothiophenol22948-02-360 % similar
3-Hydroxybenzenethiol40248-84-860 % similar
3-Bromothiophenol6320-01-060 % similar
Thiophenol108-98-556 % similar
3-Methoxybenzenethiol15570-12-455 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.