| SpectraBase Compound ID | CqcyCV2qFqv |
|---|---|
| InChI | InChI=1S/C13H26O3S/c1-2-3-4-5-6-8-11-17(16)12-9-7-10-13(14)15/h2-12H2,1H3,(H,14,15) |
| InChIKey | CLOFVXGPZXCKLU-UHFFFAOYSA-N |
| Mol Weight | 262.41 g/mol |
| Molecular Formula | C13H26O3S |
| Exact Mass | 262.160266 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | KtAyeErzEGK |
|---|---|
| Name | 5-(Octane-1-sulfinyl)pentanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 262.160265868 u |
| Formula | C13H26O3S |
| InChI | InChI=1S/C13H26O3S/c1-2-3-4-5-6-8-11-17(16)12-9-7-10-13(14)15/h2-12H2,1H3,(H,14,15) |
| InChIKey | CLOFVXGPZXCKLU-UHFFFAOYSA-N |
| Molecular Weight | 262.408 g/mol |
| SMILES | C(CCCCCC)CS(CCCCC(=O)O)=O |