1,4-Benzenedimethanethiol

C8H10S2CAS 105-09-9170.29 g/mol

Open in Covalent MOL file
HSSH
Thiol

Properties

Molecular formula
C8H10S2
Molar mass
170.29 g/mol
Exact mass
170.0224 Da
Melting point
46–47 °C
logP
2.55Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 42 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
105-09-9
SMILES
SCc1ccc(CS)cc1
InChIKey
IYPNRTQAOXLCQW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S2/c9-5-7-1-2-8(6-10)4-3-7/h1-4,9-10H,5-6H2

Weigh it out

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

Names and synonyms

10 names
  • p-Xylene-α,α′-dithiol
  • 1,4-Bis(mercaptomethyl)benzene
  • p-Xylylenedithiol
  • α,α′-p-Xylenedithiol
  • 1,4-Benzenebis(methanethiol)
  • α,α′-Dimercapto-p-xylene
  • 1,4-Xylylenedithiol
  • NSC 72094
  • [4-(Sulfanylmethyl)phenyl]methanethiol
  • PXDT

Work with 1,4-Benzenedimethanethiol

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

Benzyl mercaptan100-53-869 % similar p-Fluorotoluene-alpha-thiol15894-04-967 % similar 4-Bromobenzyl mercaptan19552-10-467 % similar 4-Methylbenzyl mercaptan4498-99-167 % similar 4-Chlorobenzyl mercaptan6258-66-867 % similar 4-(tert-Butyl)benzyl mercaptan49543-63-757 % similar 4-Methoxybenzylthiol6258-60-257 % similar [4-(Trifluoromethoxy)phenyl]methanethiol175278-03-250 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3-Benzenedimethanethiol41563-69-3 Benzyl methyl disulfide699-10-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook