| SpectraBase Compound ID | GDoKSEEQ3sl |
|---|---|
| InChI | InChI=1S/C8H12O3S2/c9-6(2-3-7(10)11)8-12-4-1-5-13-8/h8H,1-5H2,(H,10,11) |
| InChIKey | HQGQAGDUWIHJQJ-UHFFFAOYSA-N |
| Mol Weight | 220.3 g/mol |
| Molecular Formula | C8H12O3S2 |
| Exact Mass | 220.022787 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Fbg3ChgwZv6 |
|---|---|
| Name | 1,3-Dithiane-2-butanoic acid, .gamma.-oxo- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.022786591 u |
| Formula | C8H12O3S2 |
| InChI | InChI=1S/C8H12O3S2/c9-6(2-3-7(10)11)8-12-4-1-5-13-8/h8H,1-5H2,(H,10,11) |
| InChIKey | HQGQAGDUWIHJQJ-UHFFFAOYSA-N |
| Molecular Weight | 220.301 g/mol |
| SMILES | C(=O)(C1SCCCS1)CCC(O)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.891354 |