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5-[bis(Benzylsulfanyl)methyl]-1,3-benzodioxole

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

5-[bis(Benzylsulfanyl)methyl]-1,3-benzodioxole
SpectraBase Compound ID ISTYgXDNvvQ
InChI InChI=1S/C22H20O2S2/c1-3-7-17(8-4-1)14-25-22(26-15-18-9-5-2-6-10-18)19-11-12-20-21(13-19)24-16-23-20/h1-13,22H,14-16H2
InChIKey KWUQLYZNZIXVAZ-UHFFFAOYSA-N
Mol Weight 380.52 g/mol
Molecular Formula C22H20O2S2
Exact Mass 380.090472 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 59tWvMvpy10
Name 5-[bis(Benzylsulfanyl)methyl]-1,3-benzodioxole
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 380.090472230 u
Formula C22H20O2S2
InChI InChI=1S/C22H20O2S2/c1-3-7-17(8-4-1)14-25-22(26-15-18-9-5-2-6-10-18)19-11-12-20-21(13-19)24-16-23-20/h1-13,22H,14-16H2
InChIKey KWUQLYZNZIXVAZ-UHFFFAOYSA-N
Molecular Weight 380.520 g/mol
SMILES C12=CC(C(SCC3=CC=CC=C3)SCC=3C=CC=CC3)=CC=C2OCO1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.944688