For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

2-Isopropyl-2-[3',7',11'-trimethyl-1'-benzyloxy-5'-(phenylsulfonyl)-13'-hydroxy-3',7',11'-tridecatrienyl]-1,3-dithiacyclohexane

View entire compound with spectra: 1 FTIR, and 2 MS (GC)

2-Isopropyl-2-[3',7',11'-trimethyl-1'-benzyloxy-5'-(phenylsulfonyl)-13'-hydroxy-3',7',11'-tridecatrienyl]-1,3-dithiacyclohexane
SpectraBase Compound ID 85N38ccd9Xq
InChI InChI=1S/C36H50O4S3/c1-28(2)36(41-22-13-23-42-36)35(40-27-32-16-8-6-9-17-32)26-31(5)25-34(43(38,39)33-18-10-7-11-19-33)24-30(4)15-12-14-29(3)20-21-37/h6-11,15-20,25,28,34-35,37H,12-14,21-24,26-27H2,1-5H3/b29-20+,30-15+,31-25+
InChIKey ALVCJCRRPSLAFR-HGLRRQQRSA-N
Mol Weight 643.0 g/mol
Molecular Formula C36H50O4S3
Exact Mass 642.287124 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID 6Eih7ehrRSq
Name 2-Isopropyl-2-[3',7',11'-trimethyl-1'-benzyloxy-5'-(phenylsulfonyl)-13'-hydroxy-3',7',11'-tridecatrienyl]-1,3-dithiacyclohexane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 642.287123608 u
Formula C36H50O4S3
InChI InChI=1S/C36H50O4S3/c1-28(2)36(41-22-13-23-42-36)35(40-27-32-16-8-6-9-17-32)26-31(5)25-34(43(38,39)33-18-10-7-11-19-33)24-30(4)15-12-14-29(3)20-21-37/h6-11,15-20,25,28,34-35,37H,12-14,21-24,26-27H2,1-5H3/b29-20+,30-15+,31-25+
InChIKey ALVCJCRRPSLAFR-HGLRRQQRSA-N
Molecular Weight 642.972 g/mol
SMILES C(S(=O)(=O)C=1C=CC=CC1)(\C=C\(CC(C1(SCCCS1)C(C)C)OCC1=CC=CC=C1)C)C\C(=C\CC\C(=C\CO)C)C
Spectrum/Structure Validation Score (Vapor Phase IR) 0.821752