| SpectraBase Spectrum ID |
BEEvvvQw8Jo |
| Name |
2-Benzylthio-2-nitromethylbutane |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
239.097999963 u |
| Formula |
C12H17NO2S |
| InChI |
InChI=1S/C12H17NO2S/c1-3-12(2,10-13(14)15)16-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3 |
| InChIKey |
VKPSCHVLIGKZLV-UHFFFAOYSA-N |
| Molecular Weight |
239.333 g/mol |
| SMILES |
CC(CC)(CN(=O)=O)SCC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.86974 |
