![1,5,9-Cyclododecatriene, 3-[(phenylthio)methyl]-, (E,E,E)-](/api/spectrum/7VPJrNlTH9w/structure.png?h=300&w=458 "1,5,9-Cyclododecatriene, 3-[(phenylthio)methyl]-, (E,E,E)-")
| SpectraBase Compound ID | IUrs4es2HzH |
|---|---|
| InChI | InChI=1S/C19H24S/c1-2-4-6-9-13-18(14-10-7-5-3-1)17-20-19-15-11-8-12-16-19/h1-2,7-13,15-16,18H,3-6,14,17H2/b2-1+,10-7+,13-9+ |
| InChIKey | BICPIQRJQMDASM-WBKHEZLMSA-N |
| Mol Weight | 284.46 g/mol |
| Molecular Formula | C19H24S |
| Exact Mass | 284.159872 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7VPJrNlTH9w |
|---|---|
| Name | 1,5,9-Cyclododecatriene, 3-[(phenylthio)methyl]-, (E,E,E)- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 284.159871947 u |
| Formula | C19H24S |
| InChI | InChI=1S/C19H24S/c1-2-4-6-9-13-18(14-10-7-5-3-1)17-20-19-15-11-8-12-16-19/h1-2,7-13,15-16,18H,3-6,14,17H2/b2-1+,10-7+,13-9+ |
| InChIKey | BICPIQRJQMDASM-WBKHEZLMSA-N |
| SMILES | C(SC1=CC=CC=C1)C1\C=C\CC\C=C\CC\C=C\C1 |