3,4-Dimethylbenzenethiol

C₈H₁₀SCAS 18800-53-8138.23 g/mol

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Properties

Molecular formula: C₈H₁₀S
Molar mass: 138.23 g/mol
Exact mass: 138.0503 Da
Boiling point: 132.5 °C (at 50 Torr)
logP: 2.59Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.9% of notifiers

Aggregated from 47 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

18800-53-8

SMILES

Cc1ccc(S)cc1C

InChIKey

IDKCKPBAFOIONK-UHFFFAOYSA-N

InChI

InChI=1S/C8H10S/c1-6-3-4-8(9)5-7(6)2/h3-5,9H,1-2H3

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Names and synonyms

4 names

Benzenethiol, 3,4-dimethyl-
3,4-Xylenethiol
3,4-Dimethylthiophenol
3,4-Dimethylbenzene-1-thiol

Work with 3,4-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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Hydroxy-3-methylthiophenol32281-01-960 % similar 1,2,4-Trimethylbenzene95-63-648 % similar 1-Iodo-3,4-dimethylbenzene31599-61-846 % similar 1,4,6,7-Tetramethylnaphthalene13764-18-645 % similar 4-Fluoro-1,2-dimethylbenzene452-64-244 % similar Bis-(3,4-dimethyl-phenyl)-amine55389-75-844 % similar 4-Bromo-o-xylene583-71-144 % similar 4-Chloro-1,2-dimethylbenzene615-60-144 % similar

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

Same formula

2,6-Dimethylbenzenethiol118-72-9 2,4-Dimethylbenzenethiol13616-82-5 3,5-Dimethylbenzenethiol38360-81-5 2,5-Dimethylbenzenethiol4001-61-0 Benzeneethanethiol4410-99-5 4-Methylbenzyl mercaptan4498-99-1 2-Ethylbenzenethiol4500-58-7 4-Ethylbenzenethiol4946-13-8

Elsewhere

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