chempirical

2,6-Dimethylbenzenethiol

C8H10SCAS 118-72-9138.23 g/mol

Open in Covalent MOL file
HS
Thiol

Properties

Molecular formula
C8H10S
Molar mass
138.23 g/mol
Exact mass
138.0503 Da
Density
1.038 g/mL (at 25 °C)
Boiling point
91 °C (at 50 Torr)
logP
2.59Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Warning
Irritant (GHS07)

Aggregated from 1,448 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
118-72-9
SMILES
Cc1cccc(C)c1S
InChIKey
QCLJODDRBGKIRW-UHFFFAOYSA-N
InChI
InChI=1S/C8H10S/c1-6-4-3-5-7(2)8(6)9/h3-5,9H,1-2H3

Weigh it out

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

Names and synonyms

5 names
  • Benzenethiol, 2,6-dimethyl-
  • 2,6-Xylenethiol
  • 2,6-Dimethylthiophenol
  • 2,6-Dimethylphenylthiol
  • 2,6-Xylyl mercaptan

Work with 2,6-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

2-Methylbenzenethiol137-06-450 % similar 2,4,6-Trimethylthiophenol1541-10-250 % similar 1,2,3-Trimethylbenzene526-73-850 % similar 1,5-Dimethylnaphthalene571-61-950 % similar O-Xylene95-47-650 % similar 2-Iodo-1,3-dimethylbenzene608-28-648 % similar 2-Chloro-1,3-dimethylbenzene6781-98-248 % similar 2,6-Dimethylbenzaldehyde1123-56-446 % similar

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

Same formula

2,4-Dimethylbenzenethiol13616-82-5 3,4-Dimethylbenzenethiol18800-53-8 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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