SpectraBase Spectrum ID |
IfZonR6C5sE |
Name |
1-(Methylsulfanyl)-2-[2-(methylsulfanyl)ethynyl]-4-nitrobenzene |
Comments |
Computed using SmartSpectra Model v1.42 |
Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass |
239.007470880 u |
Formula |
C10H9NO2S2 |
InChI |
InChI=1S/C10H9NO2S2/c1-14-6-5-8-7-9(11(12)13)3-4-10(8)15-2/h3-4,7H,1-2H3 |
InChIKey |
GRMFKJMUSIFDJG-UHFFFAOYSA-N |
Molecular Weight |
239.307 g/mol |
SMILES |
C1(=C(C=CC(=C1)N(=O)=O)SC)C#CSC |
Spectrum/Structure Validation Score (Vapor Phase IR) |
0.875527 |