| SpectraBase Spectrum ID |
3F9k9Frsr0f |
| Name |
cis-3-Tert-butyl-1-pentyl-4-(phenylthio)piperidin-2-one |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
333.212635795 u |
| Formula |
C20H31NOS |
| InChI |
InChI=1S/C20H31NOS/c1-5-6-10-14-21-15-13-17(18(19(21)22)20(2,3)4)23-16-11-8-7-9-12-16/h7-9,11-12,17-18H,5-6,10,13-15H2,1-4H3/t17-,18-/m1/s1 |
| InChIKey |
HBKRPNSBVKNBNF-QZTJIDSGSA-N |
| Molecular Weight |
333.534 g/mol |
| SMILES |
C1N(C([C@@]([C@@](C1)(SC=1C=CC=CC1)[H])(C(C)(C)C)[H])=O)CCCCC |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.837755 |
