trans-4-(Phenylthio)-5-tosyl-5,6,9,9a-tetrahydropyrano[3,2-b]azepin-2(4aH)-one

SpectraBase Compound ID	A8hEXOIsmng
InChI	InChI=1S/C22H21NO4S2/c1-16-10-12-18(13-11-16)29(25,26)23-14-6-5-9-19-22(23)20(15-21(24)27-19)28-17-7-3-2-4-8-17/h2-8,10-13,15,19,22H,9,14H2,1H3/t19-,22-/m0/s1
InChIKey	GVISDNHRQUWDAH-UGKGYDQZSA-N Google Search
Mol Weight	427.53 g/mol
Molecular Formula	C22H21NO4S2
Exact Mass	427.091201 g/mol

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SpectraBase Spectrum ID	KMtr6yF0Edn
Name	trans-4-(Phenylthio)-5-tosyl-5,6,9,9a-tetrahydropyrano[3,2-b]azepin-2(4aH)-one
Comments	Removed - unrepairable contamination (CH2Cl2)
Copyright	Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula	C22H21NO4S2
InChI	InChI=1S/C22H21NO4S2/c1-16-10-12-18(13-11-16)29(25,26)23-14-6-5-9-19-22(23)20(15-21(24)27-19)28-17-7-3-2-4-8-17/h2-8,10-13,15,19,22H,9,14H2,1H3/t19-,22-/m0/s1
InChIKey	GVISDNHRQUWDAH-UGKGYDQZSA-N
Molecular Weight	427.533 g/mol
SMILES	[C@]12(N(S(c3ccc(cc3)C)(=O)=O)CC=CC[C@@]2(OC(C=C1Sc1ccccc1)=O)[H])[H]
SPLASH	splash10-001r-9100000000-9a5c37600e6fdea282bf
Source of Spectrum	F-70-1853-17
Synonyms	(4aS,9aS)-4-(phenylthio)-5-tosyl-5,6,9,9a-tetrahydropyrano[3,2-b]azepin-2(4aH)-one
Wiley ID	1742672