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5-Phenyl-1,1-bis(methylthio)-3-hydroxy-1,3-pentadien-5-one

View entire compound with spectra: 1 NMR, 1 FTIR, and 1 MS (GC)

5-Phenyl-1,1-bis(methylthio)-3-hydroxy-1,3-pentadien-5-one
SpectraBase Compound ID 1uKSOgXfOef
InChI InChI=1S/C13H14O2S2/c1-16-13(17-2)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b11-8-
InChIKey DBZUULWIZSVCIA-FLIBITNWSA-N
Mol Weight 266.37 g/mol
Molecular Formula C13H14O2S2
Exact Mass 266.043522 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7CeqdMBtbrN
Name 5-Phenyl-1,1-bis(methylthio)-3-hydroxy-1,3-pentadien-5-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 266.043522037 u
Formula C13H14O2S2
InChI InChI=1S/C13H14O2S2/c1-16-13(17-2)9-11(14)8-12(15)10-6-4-3-5-7-10/h3-9,14H,1-2H3/b11-8-
InChIKey DBZUULWIZSVCIA-FLIBITNWSA-N
Molecular Weight 266.373 g/mol
SMILES C(=C\C(=C\C(=O)C=1C=CC=CC1)O)(SC)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.824798