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(5ar)-4-(Tert-butyl)-5A-phenyl-2,3,4,5,5A,6,7,8-octahydrothiepino[2,3-B]pyridine

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(5ar)-4-(Tert-butyl)-5A-phenyl-2,3,4,5,5A,6,7,8-octahydrothiepino[2,3-B]pyridine
SpectraBase Compound ID 4E7ORYMB8fp
InChI InChI=1S/C19H27NS/c1-18(2,3)16-10-13-21-17-19(14-16,11-7-12-20-17)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16?,19-/m1/s1
InChIKey VRBLLBCCNBTGMC-LRTDYKAYSA-N
Mol Weight 301.49 g/mol
Molecular Formula C19H27NS
Exact Mass 301.186421 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID FYIhC7WUUFR
Name (5ar)-4-(Tert-butyl)-5A-phenyl-2,3,4,5,5A,6,7,8-octahydrothiepino[2,3-B]pyridine
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 301.186421047 u
Formula C19H27NS
InChI InChI=1S/C19H27NS/c1-18(2,3)16-10-13-21-17-19(14-16,11-7-12-20-17)15-8-5-4-6-9-15/h4-6,8-9,16H,7,10-14H2,1-3H3/t16?,19-/m1/s1
InChIKey VRBLLBCCNBTGMC-LRTDYKAYSA-N
SMILES C1=2[C@](CCCN2)(CC(CCS1)C(C)(C)C)C1=CC=CC=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.927343