2-[2-Ethyl-2-(methylthiomethyl)butyl]thioethynyl-1-methoxybenzene

SpectraBase Compound ID	9RoTfWAXQmN
InChI	InChI=1S/C17H24OS2/c1-5-17(6-2,13-19-4)14-20-12-11-15-9-7-8-10-16(15)18-3/h7-10H,5-6,13-14H2,1-4H3
InChIKey	PCYHTVQKLMORAH-UHFFFAOYSA-N Google Search
Mol Weight	308.5 g/mol
Molecular Formula	C17H24OS2
Exact Mass	308.126858 g/mol

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SpectraBase Spectrum ID	3nJeC36LVJ1
Name	2-[2-Ethyl-2-(methylthiomethyl)butyl]thioethynyl-1-methoxybenzene
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	308.126857740 u
Formula	C17H24OS2
InChI	InChI=1S/C17H24OS2/c1-5-17(6-2,13-19-4)14-20-12-11-15-9-7-8-10-16(15)18-3/h7-10H,5-6,13-14H2,1-4H3
InChIKey	PCYHTVQKLMORAH-UHFFFAOYSA-N
Molecular Weight	308.498 g/mol
SMILES	C(C)C(CC)(CSC#CC=1C(=CC=CC1)OC)CSC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.871233