4-Methylbenzyl mercaptan

C₈H₁₀SCAS 4498-99-1138.23 g/mol

Open in Covalent MOL file

Thiol

Properties

Molecular formula: C₈H₁₀S
Molar mass: 138.23 g/mol
Exact mass: 138.0503 Da
Density: 1.034 g/mL (at 23 °C)
Melting point: 76 °C
Boiling point: 93 °C (at 12 Torr)
logP: 2.42Crippen 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 skin33.3% 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 irritation83.3% of notifiers

Aggregated from 6 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

4498-99-1

SMILES

Cc1ccc(CS)cc1

InChIKey

AGFYZLVFPSGUIX-UHFFFAOYSA-N

InChI

InChI=1S/C8H10S/c1-7-2-4-8(6-9)5-3-7/h2-5,9H,6H2,1H3

Weigh it out

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

Names and synonyms

12 names

Benzenemethanethiol, 4-methyl-
Methanethiol, p-tolyl-
4-Methylbenzenemethanethiol
p-Methylbenzyl mercaptan
p-Toluenemethanethiol
4-Methyltoluene-α-thiol
p-Tolylmethyl mercaptan
p-Tolylmethanethiol
(4-Tolyl)methanethiol
NSC 79870
(4-Methylphenyl)methanethiol
(p-Methylphenyl)methanethiol

Work with 4-Methylbenzyl mercaptan

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

1,4-Benzenedimethanethiol105-09-967 % similar 1,2-Bis(4-methylphenyl)ethane538-39-660 % similar 4-Ethyltoluene622-96-852 % similar Benzyl mercaptan100-53-850 % similar 4-Methylbenzyl bromide104-81-450 % similar 4-Methylbenzyl chloride104-82-550 % similar 4-Methylbenzylamine104-84-750 % similar P-Xylene106-42-350 % 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 3,4-Dimethylbenzenethiol18800-53-8 3,5-Dimethylbenzenethiol38360-81-5 2,5-Dimethylbenzenethiol4001-61-0 Benzeneethanethiol4410-99-5 2-Ethylbenzenethiol4500-58-7 4-Ethylbenzenethiol4946-13-8

Elsewhere

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