5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinoline
PubChem CID
557412
Structure
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
Chemical Structure Depiction
5-(furan-2-ylmethylsulfanyl)-8-nitroquinoline
Computed by Lexichem TK 2.7.0 (PubChem release 2021.05.07)
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)
LSXKCFHWDFNYMH-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.05.07)
C1=CC2=C(C=CC(=C2N=C1)[N+](=O)[O-])SCC3=CC=CO3
Computed by OEChem 2.3.0 (PubChem release 2021.05.07)
C14H10N2O3S
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Property Value
Reference
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)
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Similar Compounds (2D)
Similar Conformers (3D)
Same Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=LSXKCFHWDFNYMH-UHFFFAOYSA-N
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-law5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinolinehttp://www.nist.gov/srd/nist1a.cfm
- SpectraBase5-(Furan-2-ylmethylsulfanyl)-8-nitro-quinolinehttps://spectrabase.com/spectrum/EXxgKldq01Fquinoline, 5-[(2-furanylmethyl)thio]-8-nitro-https://spectrabase.com/spectrum/C0SJeCEAxaq
- PubChem
- PATENTSCOPE (WIPO)SID 394779151https://pubchem.ncbi.nlm.nih.gov/substance/394779151
CONTENTS