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1,3-Dithiane-2-propanoic acid, .alpha.-3-cyclohexen-1-yl-

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

1,3-Dithiane-2-propanoic acid, .alpha.-3-cyclohexen-1-yl-
SpectraBase Compound ID 1r5nK1k1jdY
InChI InChI=1S/C13H20O2S2/c14-13(15)11(10-5-2-1-3-6-10)9-12-16-7-4-8-17-12/h1-2,10-12H,3-9H2,(H,14,15)
InChIKey GWKSSZKPHWZZKO-UHFFFAOYSA-N
Mol Weight 272.42 g/mol
Molecular Formula C13H20O2S2
Exact Mass 272.090472 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3O1l8NMWLM6
Name 1,3-Dithiane-2-propanoic acid, .alpha.-3-cyclohexen-1-yl-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 272.090472230 u
Formula C13H20O2S2
InChI InChI=1S/C13H20O2S2/c14-13(15)11(10-5-2-1-3-6-10)9-12-16-7-4-8-17-12/h1-2,10-12H,3-9H2,(H,14,15)
InChIKey GWKSSZKPHWZZKO-UHFFFAOYSA-N
SMILES C(C(CC1SCCCS1)C1CC=CCC1)(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.977621