4-Methoxybenzylthiol

C₈H₁₀OSCAS 6258-60-2154.23 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₁₀OS
Molar mass: 154.23 g/mol
Exact mass: 154.0452 Da
Boiling point: 89–94 °C (at 2.5 Torr)
logP: 2.13Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed83.3% of notifiers
H315 Causes skin irritation83.3% of notifiers
H317 May cause an allergic skin reaction16.7% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled16.7% 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

P233, P260, P261, P264, P264+P265, P270, P271, P272, P280, P284, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P342+P316, P362+P364, P403, P403+P233, P405, P501

Identifiers

CAS number

6258-60-2

SMILES

COc1ccc(CS)cc1

InChIKey

PTDVPWWJRCOIIO-UHFFFAOYSA-N

InChI

InChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3

Weigh it out

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

Names and synonyms

15 names · show all

Benzenemethanethiol, 4-methoxy-
α-Toluenethiol, p-methoxy-
4-Methoxybenzenemethanethiol
(p-Methoxyphenyl)methanethiol
p-Methoxybenzyl mercaptan
p-Methoxybenzenemethanethiol
4-Methoxybenzyl mercaptan
4-Methoxy-α-toluenethiol
(4-Methoxyphenyl)methanethiol
(4-Methoxyphenyl)methylthiol
p-Methoxy-α-toluenethiol
p-Methoxybenzylthiol
[4-(Methyloxy)phenyl]methanethiol
4-Methoxytoluenethiol
4-Methoxy-alpha-toluenethiol

Work with 4-Methoxybenzylthiol

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-Ethyl-4-methoxybenzene1515-95-358 % similar 1,4-Benzenedimethanethiol105-09-957 % similar 1,4-Dimethoxybenzene150-78-757 % similar 4-Propylanisole104-45-056 % similar Anisyl alcohol105-13-556 % similar Bis(4-methoxybenzyl)amine17061-62-056 % similar 4-Methoxybenzylamine2393-23-956 % similar 4-Methoxybenzyl bromide2746-25-056 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1-Methoxy-4-(methylthio)benzene1879-16-9 2-Methoxythioanisole2388-73-0 3-Methoxythioanisole2388-74-1 3-Acetyl-2,5-dimethylthiophene2530-10-1 3-Methyl-4-(methylthio)phenol3120-74-9 4-(Methylthio)benzenemethanol3446-90-0 1-(2-Thienyl)-1-butanone5333-83-5 2-(Phenylthio)ethanol699-12-7

Elsewhere

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