For citations & permissions, please see: Citations & Permissions - Wiley Science Solutions*

*Links on SpectraBase are not permalinks.

3-(4-Butylsulfanyl-phenyl)-3H-quinazolin-4-one

View entire compound with spectra: 2 NMR, 1 FTIR, and 1 MS (GC)

3-(4-Butylsulfanyl-phenyl)-3H-quinazolin-4-one
SpectraBase Compound ID 9bf2GvP7wnG
InChI InChI=1S/C18H18N2OS/c1-2-3-12-22-15-10-8-14(9-11-15)20-13-19-17-7-5-4-6-16(17)18(20)21/h4-11,13H,2-3,12H2,1H3
InChIKey YHKYMXGRFCJUDD-UHFFFAOYSA-N
Mol Weight 310.42 g/mol
Molecular Formula C18H18N2OS
Exact Mass 310.113984 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

View the Full Spectrum for FREE!

The full spectrum can only be viewed using a FREE account.

SpectraBase Spectrum ID VYZCDE0lBp
Name 3-(4-Butylsulfanyl-phenyl)-3H-quinazolin-4-one
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 310.113984381 u
Formula C18H18N2OS
InChI InChI=1S/C18H18N2OS/c1-2-3-12-22-15-10-8-14(9-11-15)20-13-19-17-7-5-4-6-16(17)18(20)21/h4-11,13H,2-3,12H2,1H3
InChIKey YHKYMXGRFCJUDD-UHFFFAOYSA-N
Molecular Weight 310.415 g/mol
SMILES C1=CC2=C(C(N(C=N2)C2=CC=C(C=C2)SCCCC)=O)C=C1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.90653