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3-Phenyl-4,1-benzoxathiepin-5-one

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

3-Phenyl-4,1-benzoxathiepin-5-one
SpectraBase Compound ID DX1ouESkaGE
InChI InChI=1S/C15H12O2S/c16-15-12-8-4-5-9-14(12)18-10-13(17-15)11-6-2-1-3-7-11/h1-9,13H,10H2
InChIKey BADJOUVRWQXFFN-UHFFFAOYSA-N
Mol Weight 256.32 g/mol
Molecular Formula C15H12O2S
Exact Mass 256.055801 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5xiNnhtQ898
Name 3-Phenyl-4,1-benzoxathiepin-5-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 256.055800798 u
Formula C15H12O2S
InChI InChI=1S/C15H12O2S/c16-15-12-8-4-5-9-14(12)18-10-13(17-15)11-6-2-1-3-7-11/h1-9,13H,10H2
InChIKey BADJOUVRWQXFFN-UHFFFAOYSA-N
Molecular Weight 256.319 g/mol
SMILES C1(OC(C=2C(SC1)=CC=CC2)=O)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.922682