2,5-Dimethylbenzenethiol
Properties
- Molecular formula
- C8H10S
- Molar mass
- 138.23 g/mol
- Exact mass
- 138.0503 Da
- Boiling point
- 211–212 °C
- logP
- 2.59Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 1 / 1
- Rotatable bonds
- 0
Hazards
Warning
- H302 Harmful if swallowed14.9% of notifiers
- H312 Harmful in contact with skin14.9% of notifiers
- H315 Causes skin irritation100% of notifiers
- H319 Causes serious eye irritation100% of notifiers
- H335 May cause respiratory irritation95.7% of notifiers
Aggregated from 47 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
Identifiers
CAS number
4001-61-0SMILES
Cc1ccc(C)c(S)c1InChIKey
NHAUBUMQRJWWAT-UHFFFAOYSA-NInChI
InChI=1S/C8H10S/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3Weigh it out
Type any one amount. The others follow from the molar mass.
Names and synonyms
4 names
- Benzenethiol, 2,5-dimethyl-
- 2,5-Xylenethiol
- 2,5-Dimethylthiophenol
- 2,5-Dimethylbenzene-1-thiol
Work with 2,5-Dimethylbenzenethiol
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
Toluene-3,4-dithiol496-74-265 % similar
1,2,4-Trimethylbenzene95-63-657 % similar
2-Iodo-1,4-dimethylbenzene1122-42-550 % similar
1-Iodo-2,4-dimethylbenzene4214-28-250 % similar
2,5-Dimethylbenzyl chloride824-45-350 % similar
Chloro-p-xylene95-72-750 % similar
Bromo-p-xylene553-94-648 % similar
2,5-Xylidine95-78-348 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds