| SpectraBase Compound ID | DVXrHFCLp2I |
|---|---|
| InChI | InChI=1S/C10H12O2S/c1-8(13)10(11)12-7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3 |
| InChIKey | BFPHKVATRPJIGR-UHFFFAOYSA-N |
| Mol Weight | 196.26 g/mol |
| Molecular Formula | C10H12O2S |
| Exact Mass | 196.055801 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HwCpzmFuQZW |
|---|---|
| Name | (Phenylmethyl) 2-sulfanylpropanoate |
| 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(13)10(11)12-7-9-5-3-2-4-6-9/h2-6,8,13H,7H2,1H3 |
| InChIKey | BFPHKVATRPJIGR-UHFFFAOYSA-N |
| Molecular Weight | 196.264 g/mol |
| SMILES | C(OCC=1C=CC=CC1)(=O)C(S)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.962028 |