| SpectraBase Spectrum ID |
5ATrygX7m5f |
| Name |
(Methylthio)methanethioic acid o-(3-phenylpropyl) ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
226.048607418 u |
| Formula |
C11H14OS2 |
| InChI |
InChI=1S/C11H14OS2/c1-14-11(13)12-9-5-8-10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3 |
| InChIKey |
ZXEHWHVKXOXVID-UHFFFAOYSA-N |
| Molecular Weight |
226.352 g/mol |
| SMILES |
C(=S)(SC)OCCCC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.811212 |
