| SpectraBase Compound ID | 1TrZRGRQnnd |
|---|---|
| InChI | InChI=1S/C7H10O2S/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3 |
| InChIKey | PBBMCLQLJFQXQC-UHFFFAOYSA-N |
| Mol Weight | 158.21 g/mol |
| Molecular Formula | C7H10O2S |
| Exact Mass | 158.040151 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 3VmJ2f7KVZO |
|---|---|
| Name | Acetoacetic acid, 1-thio-, S-allyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 158.040150734 u |
| Formula | C7H10O2S |
| InChI | InChI=1S/C7H10O2S/c1-3-4-10-7(9)5-6(2)8/h3H,1,4-5H2,2H3 |
| InChIKey | PBBMCLQLJFQXQC-UHFFFAOYSA-N |
| Molecular Weight | 158.215 g/mol |
| SMILES | C(C(SCC=C)=O)C(C)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.980415 |