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3,4-Dihydro-2H-1,5-benzodioxepine-7-thiol, S-(2-methylpropionyl)-

View entire compound with spectra: 1 FTIR

3,4-Dihydro-2H-1,5-benzodioxepine-7-thiol, S-(2-methylpropionyl)-
SpectraBase Compound ID LnJiQoeFBZW
InChI InChI=1S/C13H16O3S/c1-9(2)13(14)17-10-4-5-11-12(8-10)16-7-3-6-15-11/h4-5,8-9H,3,6-7H2,1-2H3
InChIKey XNRDCXRMJJVUTD-UHFFFAOYSA-N
Mol Weight 252.33 g/mol
Molecular Formula C13H16O3S
Exact Mass 252.082016 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 4CkOpb6xVC3
Name 3,4-Dihydro-2H-1,5-benzodioxepine-7-thiol, S-(2-methylpropionyl)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 252.082015546 u
Formula C13H16O3S
InChI InChI=1S/C13H16O3S/c1-9(2)13(14)17-10-4-5-11-12(8-10)16-7-3-6-15-11/h4-5,8-9H,3,6-7H2,1-2H3
InChIKey XNRDCXRMJJVUTD-UHFFFAOYSA-N
Molecular Weight 252.328 g/mol
SMILES C1(SC(C(C)C)=O)=CC2=C(C=C1)OCCCO2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.88511