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2-(Methylthio)-4-oxo-1-benzothiopyran-3-carboxaldehyde

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

2-(Methylthio)-4-oxo-1-benzothiopyran-3-carboxaldehyde
SpectraBase Compound ID 48ijmNOfu98
InChI InChI=1S/C11H8O2S2/c1-14-11-8(6-12)10(13)7-4-2-3-5-9(7)15-11/h2-6H,1H3
InChIKey IHVIFUGAQCYWTG-UHFFFAOYSA-N
Mol Weight 236.3 g/mol
Molecular Formula C11H8O2S2
Exact Mass 235.996572 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID HpqIwFQsiJF
Name 2-(Methylthio)-4-oxo-1-benzothiopyran-3-carboxaldehyde
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 235.996571844 u
Formula C11H8O2S2
InChI InChI=1S/C11H8O2S2/c1-14-11-8(6-12)10(13)7-4-2-3-5-9(7)15-11/h2-6H,1H3
InChIKey IHVIFUGAQCYWTG-UHFFFAOYSA-N
Molecular Weight 236.303 g/mol
SMILES C=1(SC=2C(C(C1C=O)=O)=CC=CC2)SC
Spectrum/Structure Validation Score (Vapor Phase IR) 0.889445