1-[4-(Phenylthio)phenyl]ethanone

C₁₄H₁₂OSCAS 10169-55-8228.31 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₄H₁₂OS
Molar mass: 228.31 g/mol
Exact mass: 228.0609 Da
Melting point: 67–68 °C
Boiling point: 180 °C (at 1 Torr)
logP: 4.04Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Danger

H317 May cause an allergic skin reaction97.6% of notifiers
H318 Causes serious eye damage97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, P501

Identifiers

CAS number

10169-55-8

SMILES

CC(=O)c1ccc(Sc2ccccc2)cc1

InChIKey

XUDYHODVSUXRPW-UHFFFAOYSA-N

InChI

InChI=1S/C14H12OS/c1-11(15)12-7-9-14(10-8-12)16-13-5-3-2-4-6-13/h2-10H,1H3

Weigh it out

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

Names and synonyms

14 names · show all

Ethanone, 1-[4-(phenylthio)phenyl]-
Acetophenone, 4′-(phenylthio)-
4-Acetyldiphenyl sulfide
4′-(Phenylthio)acetophenone
p-(Phenylthio)acetophenone
p-Acetylphenyl phenyl sulfide
4-(Phenylthio)acetophenone
NSC 158592
1-[4-(Phenylthio)phenyl]ethan-1-one
4′-(Phenylsulfanyl)acetophenone
4-Acetylphenyl phenyl sulfide
1-(4-Phenylsulfanylphenyl)ethanone
1-[4-(Phenylsulfanyl)phenyl]ethan-1-one
1-(4-(Phenylthio)phenyl)ethan-1-one

Work with 1-[4-(Phenylthio)phenyl]ethanone

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

Acetophenone98-86-265 % similar 4-Acetylbiphenyl92-91-162 % similar 1,4-Diacetylbenzene1009-61-660 % similar 1-[4-(Methylthio)phenyl]ethanone1778-09-260 % similar 1-[4-(2-Phenylethynyl)phenyl]ethanone1942-31-056 % similar 4′-Phenoxyacetophenone5031-78-756 % similar 4,4'-Diacetylbiphenyl787-69-954 % similar 1-[4-(Benzenesulfonyl)phenyl]ethan-1-one65085-83-853 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4′-(Methylthio)[1,1′-biphenyl]-4-carboxaldehyde221018-02-6 1-(4-Methylphenyl)-3-(2-thienyl)-2-propen-1-one6028-89-3 3-(4-Methylthiophenyl)benzaldehyde728918-93-2

Elsewhere

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