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5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline

PubChem CID
557412
Structure
5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline_small.png
5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline_3D_Structure.png
Molecular Formula
Synonyms
  • Cambridge id 6891885
  • Oprea1_544222
  • SCHEMBL18177328
  • LSXKCFHWDFNYMH-UHFFFAOYSA-N
  • STK392102
Molecular Weight
286.31 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2024-12-07

1 Structures

1.1 2D Structure

Chemical Structure Depiction
5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

5-(furan-2-ylmethylsulfanyl)-8-nitroquinoline
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)

2.1.2 InChI

InChI=1S/C14H10N2O3S/c17-16(18)12-5-6-13(11-4-1-7-15-14(11)12)20-9-10-3-2-8-19-10/h1-8H,9H2
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.3 InChIKey

LSXKCFHWDFNYMH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)

2.1.4 SMILES

C1=CC2=C(C=CC(=C2N=C1)[N+](=O)[O-])SCC3=CC=CO3
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)

2.2 Molecular Formula

C14H10N2O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
286.31 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
3.1
Reference
Computed by XLogP3 3.0 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Acceptor Count
Property Value
5
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Exact Mass
Property Value
286.04121336 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
286.04121336 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
97.2Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Heavy Atom Count
Property Value
20
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
350
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.05.07)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2011.04.04)

4 Spectral Information

4.1 1D NMR Spectra

4.1.1 1H NMR Spectra

Copyright
Copyright © 2022-2024 Chemical Block, Russia, Leninsky Prospect 47 - Database Compilation Copyright © 2022-2024 John Wiley & Sons, Inc. All Rights Reserved.
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4.2 Mass Spectrometry

4.2.1 GC-MS

1 of 2
NIST Number
294330
Library
Main library
Total Peaks
215
m/z Top Peak
81
m/z 2nd Highest
253
m/z 3rd Highest
286
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2 of 2
Copyright
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
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6 Chemical Vendors

7 Patents

7.1 Depositor-Supplied Patent Identifiers

7.2 WIPO PATENTSCOPE

7.3 Chemical Co-Occurrences in Patents

8 Biological Test Results

8.1 BioAssay Results

9 Information Sources

  1. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline
    http://www.nist.gov/srd/nist1a.cfm
  2. SpectraBase
    5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline
    https://spectrabase.com/spectrum/EXxgKldq01F
    quinoline, 5-[(2-furanylmethyl)thio]-8-nitro-
    https://spectrabase.com/spectrum/C0SJeCEAxaq
  3. PubChem
  4. PATENTSCOPE (WIPO)
CONTENTS