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4-Methylsulfanyl[2.2]paracyclophane

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

4-Methylsulfanyl[2.2]paracyclophane
SpectraBase Compound ID GxsCueatOXi
InChI InChI=1S/C17H18S/c1-18-17-12-15-7-6-13-2-4-14(5-3-13)8-10-16(17)11-9-15/h2-5,9,11-12H,6-8,10H2,1H3
InChIKey ASNJFUCGDABOHF-UHFFFAOYSA-N
Mol Weight 254.39 g/mol
Molecular Formula C17H18S
Exact Mass 254.112922 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3SSMq9CEYUQ
Name 4-Methylsulfanyl[2.2]paracyclophane
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 254.112921754 u
Formula C17H18S
InChI InChI=1S/C17H18S/c1-18-17-12-15-7-6-13-2-4-14(5-3-13)8-10-16(17)11-9-15/h2-5,9,11-12H,6-8,10H2,1H3
InChIKey ASNJFUCGDABOHF-UHFFFAOYSA-N
Molecular Weight 254.391 g/mol
SMILES C=1C2=CC=C(C1)CCC=1C=CC(=CC1SC)CC2
Spectrum/Structure Validation Score (Vapor Phase IR) 0.910488