(R)-S-4-iodophenyl 4-(benzo[d][1,3]dioxol-5-yl)-4-cyano-5-oxohexanethioate

SpectraBase Compound ID	A8F23hVLBnw
InChI	InChI=1S/C20H16INO4S/c1-13(23)20(11-22,14-2-7-17-18(10-14)26-12-25-17)9-8-19(24)27-16-5-3-15(21)4-6-16/h2-7,10H,8-9,12H2,1H3/t20-/m1/s1
InChIKey	ACBYINMIOGIZMG-HXUWFJFHSA-N Google Search
Mol Weight	493.32 g/mol
Molecular Formula	C20H16INO4S
Exact Mass	492.984474 g/mol

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SpectraBase Spectrum ID	67LWoQBfZ50
Name	(R)-S-4-Iodophenyl 4-(benzo[D][1,3]dioxol-5-yl)-4-cyano-5-oxohexanethioate
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	492.984474169 u
Formula	C20H16INO4S
InChI	InChI=1S/C20H16INO4S/c1-13(23)20(11-22,14-2-7-17-18(10-14)26-12-25-17)9-8-19(24)27-16-5-3-15(21)4-6-16/h2-7,10H,8-9,12H2,1H3/t20-/m1/s1
InChIKey	ACBYINMIOGIZMG-HXUWFJFHSA-N
Molecular Weight	493.315 g/mol
SMILES	C1(SC(CC[C@@](C(=O)C)(C=2C=C3C(OCO3)=CC2)C#N)=O)=CC=C(C=C1)I
Spectrum/Structure Validation Score (Vapor Phase IR)	0.819604