(3aS,4S,5S,7aS)-7-Bromo-2,2-dimethyl-5-phenylsulfanyl-3a,4,5,7a-tetrahydro-benzo[1,3]dioxol-4-ol

SpectraBase Compound ID	9rPI791cJzK
InChI	InChI=1S/C15H17BrO3S/c1-15(2)18-13-10(16)8-11(12(17)14(13)19-15)20-9-6-4-3-5-7-9/h3-8,11-14,17H,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKey	SMJLSTWVMVDQOZ-DGAVXFQQSA-N Google Search
Mol Weight	357.26 g/mol
Molecular Formula	C15H17BrO3S
Exact Mass	356.008179 g/mol

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SpectraBase Spectrum ID	41H8KF48TFd
Name	(3as,4S,5S,7as)-7-Bromo-2,2-dimethyl-5-phenylsulfanyl-3A,4,5,7A-tetrahydro-benzo[1,3]dioxol-4-ol
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	356.008178578 u
Formula	C15H17BrO3S
InChI	InChI=1S/C15H17BrO3S/c1-15(2)18-13-10(16)8-11(12(17)14(13)19-15)20-9-6-4-3-5-7-9/h3-8,11-14,17H,1-2H3/t11-,12+,13+,14-/m0/s1
InChIKey	SMJLSTWVMVDQOZ-DGAVXFQQSA-N
Molecular Weight	357.262 g/mol
SMILES	[C@@]12([C@@](C(Br)=C[C@@]([C@]2(O)[H])(SC=2C=CC=CC2)[H])(OC(O1)(C)C)[H])[H]
Spectrum/Structure Validation Score (Vapor Phase IR)	0.859477