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2-Cyclohexen-1-one, 2-acetyl-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-; 2H-thiopyran, 2-cyclohexen-1-one derivative

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

2-Cyclohexen-1-one, 2-acetyl-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-; 2H-thiopyran, 2-cyclohexen-1-one derivative
SpectraBase Compound ID 259ryBfGcWf
InChI InChI=1S/C13H18O3S/c1-8(14)13-11(15)5-10(6-12(13)16)9-3-2-4-17-7-9/h9-10,15H,2-7H2,1H3
InChIKey BCOCKUGLCDLWPF-UHFFFAOYSA-N
Mol Weight 254.34 g/mol
Molecular Formula C13H18O3S
Exact Mass 254.097666 g/mol

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

13C Nuclear Magnetic Resonance (NMR) Chemical Shifts

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SpectraBase Spectrum ID 8QlpMPZhVf5
Name 2-Cyclohexen-1-one, 2-acetyl-3-hydroxy-5-(tetrahydro-2H-thiopyran-3-yl)-; 2H-thiopyran, 2-cyclohexen-1-one derivative
Comments Computed using HOSE algorithm
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.097665611 u
Formula C13H18O3S
InChI InChI=1S/C13H18O3S/c1-8(14)13-11(15)5-10(6-12(13)16)9-3-2-4-17-7-9/h9-10,15H,2-7H2,1H3
InChIKey BCOCKUGLCDLWPF-UHFFFAOYSA-N
Molecular Weight 254.344 g/mol
SMILES OC1=C(C(CC(C2CSCCC2)C1)=O)C(C)=O