| SpectraBase Compound ID | 2LQreLrUQmm |
|---|---|
| InChI | InChI=1S/C11H14O2S/c1-9(11(12)13-2)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | IBJSJDJXJTUZBY-UHFFFAOYSA-N |
| Mol Weight | 210.29 g/mol |
| Molecular Formula | C11H14O2S |
| Exact Mass | 210.071451 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | B5XlsvFUpU |
|---|---|
| Name | Methyl 2-(benzylthio)propanoate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 210.071450863 u |
| Formula | C11H14O2S |
| InChI | InChI=1S/C11H14O2S/c1-9(11(12)13-2)14-8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
| InChIKey | IBJSJDJXJTUZBY-UHFFFAOYSA-N |
| Molecular Weight | 210.291 g/mol |
| SMILES | C(C(C)SCC=1C=CC=CC1)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.903697 |