| SpectraBase Compound ID | B1NZ2WWNKe7 |
|---|---|
| InChI | InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChIKey | QKHQITUHYKZKJI-UHFFFAOYSA-N |
| Mol Weight | 196.26 g/mol |
| Molecular Formula | C10H12O2S |
| Exact Mass | 196.055801 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | LM39eoDDYwG |
|---|---|
| Name | 2-(Benzylthio)propionic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 196.055800798 u |
| Formula | C10H12O2S |
| InChI | InChI=1S/C10H12O2S/c1-8(10(11)12)13-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12) |
| InChIKey | QKHQITUHYKZKJI-UHFFFAOYSA-N |
| Molecular Weight | 196.264 g/mol |
| SMILES | OC(C(SCC1=CC=CC=C1)C)=O |
| Spectrum/Structure Validation Score (Raman) | 0.985264 |