| SpectraBase Spectrum ID |
5FUJ2dsbYXK |
| Name |
3-(p-Chlorophenyl)thiobutyric acid-S-methyl ester |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
228.037563912 u |
| Formula |
C11H13ClOS |
| InChI |
InChI=1S/C11H13ClOS/c1-8(7-11(13)14-2)9-3-5-10(12)6-4-9/h3-6,8H,7H2,1-2H3 |
| InChIKey |
UDCCESPZIWIXKC-UHFFFAOYSA-N |
| Molecular Weight |
228.737 g/mol |
| SMILES |
C(CC(C=1C=CC(=CC1)Cl)C)(=O)SC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.934116 |
