4-(tert-Butyl)benzyl mercaptan

C₁₁H₁₆SCAS 49543-63-7180.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₁H₁₆S
Molar mass: 180.31 g/mol
Exact mass: 180.0973 Da
logP: 3.41Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 42 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

49543-63-7

SMILES

CC(C)(C)C1=CC=C(C=C1)CS

InChIKey

UIYKSYBJKIMANV-UHFFFAOYSA-N

InChI

InChI=1S/C11H16S/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-7,12H,8H2,1-3H3

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Names and synonyms

1 names

(4-tert-Butylphenyl)methanethiol

Work with 4-(tert-Butyl)benzyl 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

4,4'-Di-tert-butyldiphenylmethane19099-48-063 % similar 1,4-Di-tert-butylbenzene1012-72-257 % similar 1,4-Benzenedimethanethiol105-09-957 % similar 4-tert-Butylbenzyl bromide18880-00-756 % similar 4-tert-Butylbenzyl chloride19692-45-656 % similar 4-(1,1-Dimethylethyl)benzenemethanamine39895-55-156 % similar 4-tert-Butylbenzyl alcohol877-65-656 % similar 4-(1,1-Dimethylethyl)benzeneethanol5406-86-054 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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