N,N-bis{4-[(p-bromophenyl)thio]-2-butynyl}-p-anisidine

SpectraBase Compound ID	9u2cFouoYXD
InChI	InChI=1S/C27H23Br2NOS2/c1-31-25-12-10-24(11-13-25)30(18-2-4-20-32-26-14-6-22(28)7-15-26)19-3-5-21-33-27-16-8-23(29)9-17-27/h6-17H,18-21H2,1H3
InChIKey	PTNQPMHRBUWOGR-UHFFFAOYSA-N Google Search
Mol Weight	601.42 g/mol
Molecular Formula	C27H23Br2NOS2
Exact Mass	598.958783 g/mol

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SpectraBase Spectrum ID	AwQSu3wD0Ei
Name	N,N-bis{4-[(p-Bromophenyl)thio]-2-butynyl}-p-anisidine
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	598.958782712 u
Formula	C27H23Br2NOS2
InChI	InChI=1S/C27H23Br2NOS2/c1-31-25-12-10-24(11-13-25)30(18-2-4-20-32-26-14-6-22(28)7-15-26)19-3-5-21-33-27-16-8-23(29)9-17-27/h6-17H,18-21H2,1H3
InChIKey	PTNQPMHRBUWOGR-UHFFFAOYSA-N
Molecular Weight	601.415 g/mol
SMILES	C=1C(=CC=C(C1)OC)N(CC#CCSC=1C=CC(=CC1)Br)CC#CCSC=1C=CC(=CC1)Br
Spectrum/Structure Validation Score (Vapor Phase IR)	0.900046