| SpectraBase Spectrum ID |
3xUYqmrZRtb |
| Name |
(Phenylthio)acetic acid, 3-phenylpropyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
286.102750992 u |
| Formula |
C17H18O2S |
| InChI |
InChI=1S/C17H18O2S/c18-17(14-20-16-11-5-2-6-12-16)19-13-7-10-15-8-3-1-4-9-15/h1-6,8-9,11-12H,7,10,13-14H2 |
| InChIKey |
FURQRGUDFUEJKS-UHFFFAOYSA-N |
| SMILES |
C1=CC=CC(=C1)SCC(OCCCC1=CC=CC=C1)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.8391 |
