2,4,6-Trimethylbenzenemethanethiol

C₁₀H₁₄SCAS 21411-42-7166.28 g/mol

Open in Covalent MOL file

Thiol

Properties

Molecular formula: C₁₀H₁₄S
Molar mass: 166.28 g/mol
Exact mass: 166.0816 Da
Melting point: 46–47 °C
Boiling point: 120 °C (at 5 Torr)
logP: 3.04Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 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

21411-42-7

SMILES

Cc1cc(C)c(CS)c(C)c1

InChIKey

LJZYEPXPMRRXTA-UHFFFAOYSA-N

InChI

InChI=1S/C10H14S/c1-7-4-8(2)10(6-11)9(3)5-7/h4-5,11H,6H2,1-3H3

Weigh it out

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

Names and synonyms

5 names

Benzenemethanethiol, 2,4,6-trimethyl-
Methanethiol, mesityl-
(2,4,6-Trimethylphenyl)methanethiol
2,4,6-Trimethylbenzyl mercaptan
NSC 181935

Work with 2,4,6-Trimethylbenzenemethanethiol

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

1,3,5-Trimethyl-2-((2,4,6-trimethylphenyl)methyl)benzene733-07-361 % similar 2,4,6-Trimethyl-1,3-benzenedimethanethiol10074-13-260 % similar 2,4,6-Trimethylbenzyl chloride1585-16-654 % similar 2,4,6-Trimethylbenzyl alcohol4170-90-554 % similar 2,4,6-Trimethylphenylacetonitrile34688-71-648 % similar 2,4,6-Trimethylthiophenol1541-10-248 % similar Isodurene527-53-746 % similar N1,N2-Dimesitylethane-1,2-diamine134030-21-044 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-tert-Butylthiophenol2396-68-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook