1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime)

C₂₇H₂₇NO₃SCAS 253585-83-0445.58 g/mol

Open in Covalent MOL file

Ketone Oxime Sulfide

Properties

Molecular formula: C₂₇H₂₇NO₃S
Molar mass: 445.58 g/mol
Exact mass: 445.1712 Da
logP: 7.20Crippen estimate
Polar surface area: 55.7 Å²
H-bond donors / acceptors: 0 / 5
Rotatable bonds: 11

Identifiers

CAS number

253585-83-0

SMILES

CCCCCCC(=NOC(=O)c1ccccc1)C(=O)c1ccc(Sc2ccccc2)cc1

InChIKey

LOCXTTRLSIDGPS-UHFFFAOYSA-N

InChI

InChI=1S/C27H27NO3S/c1-2-3-4-11-16-25(28-31-27(30)22-12-7-5-8-13-22)26(29)21-17-19-24(20-18-21)32-23-14-9-6-10-15-23/h5-10,12-15,17-20H,2-4,11,16H2,1H3

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

Names and synonyms

11 names

1,2-Octanedione, 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime)
CGI 124
Irgacure OXE 01
2-(O-Benzoyloxime)-1-[4-(phenylthio)phenyl]-1,2-octanedione
OXE 01
Irgacure OX 01
2-(Benzoyloxyimino)-1-[4-(phenylthio)phenyl]-1-octanone
Oxime 01
OXE 1
1,2-Octanedione 1-[4-(phenylthio)phenyl]-, 2-(O-benzoyloxime)
[1-(4-Phenylsulfanylbenzoyl)heptylideneamino] benzoate

Work with 1-[4-(Phenylthio)phenyl]-1,2-octanedione 2-(O-benzoyloxime)

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

Hexyl benzoate6789-88-446 % similar Octyl benzoate94-50-846 % similar Pentyl benzoate2049-96-944 % similar Heptanophenone1671-75-643 % similar Octanophenone1674-37-943 % similar Dodecanophenone1674-38-043 % similar Nonanophenone6008-36-243 % similar Decanophenone6048-82-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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