![1-{Trans-4-[2-fluoro-3-(phenylthio)propyl]cyclohexyl}-trans-4-(pentyl)cyclohexane](/api/spectrum/L3HX88c10hi/structure.png?h=300&w=458 "1-{Trans-4-[2-fluoro-3-(phenylthio)propyl]cyclohexyl}-trans-4-(pentyl)cyclohexane")
| SpectraBase Compound ID | ArSYd595ejQ |
|---|---|
| InChI | InChI=1S/C26H41FS/c1-2-3-5-8-21-11-15-23(16-12-21)24-17-13-22(14-18-24)19-25(27)20-28-26-9-6-4-7-10-26/h4,6-7,9-10,21-25H,2-3,5,8,11-20H2,1H3/t21?,22-,23?,24-,25? |
| InChIKey | WINYZVOUYDEKOB-UOCJPJTBSA-N |
| Mol Weight | 404.7 g/mol |
| Molecular Formula | C26H41FS |
| Exact Mass | 404.291301 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | L3HX88c10hi |
|---|---|
| Name | 1-{Trans-4-[2-fluoro-3-(phenylthio)propyl]cyclohexyl}-trans-4-(pentyl)cyclohexane |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 404.291300657 u |
| Formula | C26H41FS |
| InChI | InChI=1S/C26H41FS/c1-2-3-5-8-21-11-15-23(16-12-21)24-17-13-22(14-18-24)19-25(27)20-28-26-9-6-4-7-10-26/h4,6-7,9-10,21-25H,2-3,5,8,11-20H2,1H3/t21?,22-,23?,24-,25? |
| InChIKey | WINYZVOUYDEKOB-UOCJPJTBSA-N |
| Molecular Weight | 404.672 g/mol |
| SMILES | C1([C@]2(CC[C@](CC(CSC=3C=CC=CC3)F)(CC2)[H])[H])CCC(CC1)CCCCC |