| SpectraBase Compound ID | 7GwE7H2p96N |
|---|---|
| InChI | InChI=1S/C10H20O2S/c1-3-4-5-6-8-13-9-7-10(11)12-2/h3-9H2,1-2H3 |
| InChIKey | WPTNLVDNPQJRAQ-UHFFFAOYSA-N |
| Mol Weight | 204.33 g/mol |
| Molecular Formula | C10H20O2S |
| Exact Mass | 204.118401 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | J88JzqEpMqT |
|---|---|
| Name | Methyl 3-(hexylthio)propionate |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 204.118401056 u |
| Formula | C10H20O2S |
| InChI | InChI=1S/C10H20O2S/c1-3-4-5-6-8-13-9-7-10(11)12-2/h3-9H2,1-2H3 |
| InChIKey | WPTNLVDNPQJRAQ-UHFFFAOYSA-N |
| Molecular Weight | 204.328 g/mol |
| SMILES | C(CCSCCCCCC)(=O)OC |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.975956 |