(4-Fluorophenylthio)propan-2-one

C₉H₉FOSCAS 2968-13-0184.23 g/mol

Open in Covalent MOL file

Aryl halide Ketone Sulfide

Properties

Molecular formula: C₉H₉FOS
Molar mass: 184.23 g/mol
Exact mass: 184.0358 Da
logP: 2.51Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% 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, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2968-13-0

SMILES

CC(=O)CSC1=CC=C(C=C1)F

InChIKey

MKJQBSVPZYELIJ-UHFFFAOYSA-N

InChI

InChI=1S/C9H9FOS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5H,6H2,1H3

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Names and synonyms

1 names

(4-Fluorophenylthio)acetone

Work with (4-Fluorophenylthio)propan-2-one

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-Chlorophenyl)thio]-2-propanone25784-83-264 % similar 2-[(4-Fluorophenyl)thio]acetic acid332-51-459 % similar (4-Fluorophenyl)acetone459-03-055 % similar (4-Fluorophenylthio)acetonitrile18527-21-446 % similar 3-Fluorophenylacetone1737-19-542 % similar 4′-Fluoroacetophenone403-42-941 % similar 4-Fluorophenyl methyl sulfide371-15-341 % similar 1-[(Phenylmethyl)thio]-2-propanone10230-69-039 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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