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5,5-Dimethyl-3-(phenylthio)-2-cyclohexen-1-one

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 Raman

5,5-Dimethyl-3-(phenylthio)-2-cyclohexen-1-one
SpectraBase Compound ID 5SWyKdmjljZ
InChI InChI=1S/C14H16OS/c1-14(2)9-11(15)8-13(10-14)16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKey WBOIOGDUVSHSJX-UHFFFAOYSA-N
Mol Weight 232.34 g/mol
Molecular Formula C14H16OS
Exact Mass 232.092186 g/mol

Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID JjQr4sglAfL
Name 5,5-Dimethyl-3-(phenylthio)-2-cyclohexen-1-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 232.092186308 u
Formula C14H16OS
InChI InChI=1S/C14H16OS/c1-14(2)9-11(15)8-13(10-14)16-12-6-4-3-5-7-12/h3-8H,9-10H2,1-2H3
InChIKey WBOIOGDUVSHSJX-UHFFFAOYSA-N
Molecular Weight 232.341 g/mol
SMILES C1C(=CC(CC1(C)C)=O)SC=1C=CC=CC1
Spectrum/Structure Validation Score (Raman) 0.948521