2-(5,7-dinitroquinolin-8-yl)sulfanylethanol

C11H9N3O5S — CID 2827611

IUPAC2-(5,7-dinitroquinolin-8-yl)sulfanylethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1SCCO
InChIInChI=1S/C11H9N3O5S/c15-4-5-20-11-9(14(18)19)6-8(13(16)17)7-2-1-3-12-10(7)11/h1-3,6,15H,4-5H2
InChIKeyJKUHFFSOJYWROE-UHFFFAOYSA-N
MW295.28 g/mol
LogP2.14
Rot. Bonds5

About 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol

2-(5,7-dinitroquinolin-8-yl)sulfanylethanol (PubChem CID 2827611) has the molecular formula C11H9N3O5S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol.

Molecular Properties

Compound Name2-(5,7-dinitroquinolin-8-yl)sulfanylethanol
PubChem CID2827611
Molecular FormulaC11H9N3O5S
Molecular Weight295.28 g/mol
Exact Mass295.03
IUPAC Name2-(5,7-dinitroquinolin-8-yl)sulfanylethanol
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1SCCO
InChIInChI=1S/C11H9N3O5S/c15-4-5-20-11-9(14(18)19)6-8(13(16)17)7-2-1-3-12-10(7)11/h1-3,6,15H,4-5H2
InChIKeyJKUHFFSOJYWROE-UHFFFAOYSA-N
XLogP2.14
TPSA119.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539
2-(5,7-dinitroquinolin-8-yl)sulfanyl-5-pyridin-3-yl-1,3,4-oxadiazole
CID 30023550
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
8-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-5,7-dinitroquinoline
CID 2871244
7-bromo-5-nitroquinolin-8-ol
CID 14125599
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
CID 107771097
2-[(7-fluoro-5-nitroquinolin-8-yl)-methylamino]ethanol
CID 83164329
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
CID 83164137
3-(5-nitroquinolin-8-yl)sulfanylpropane-1,2-diol
CID 79683275
7-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-5-nitroquinolin-8-ol
CID 171983224
dichloropalladium;5-nitro-1,10-phenanthroline
CID 5030888
2-[cyclopropyl-(7-fluoro-5-nitroquinolin-8-yl)amino]ethanol
CID 83164161

Frequently Asked Questions

What is the IUPAC name of 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol?
The IUPAC name of 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol (CID 2827611) is 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol.
What is the SMILES notation for 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol?
The canonical SMILES for 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol is O=[N+]([O-])c1cc([N+](=O)[O-])c2cccnc2c1SCCO.
What is the InChIKey of 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol?
The InChIKey is JKUHFFSOJYWROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5S/c15-4-5-20-11-9(14(18)19)6-8(13(16)17)7-2-1-3-12-10(7)11/h1-3,6,15H,4-5H2.
What are the key properties of 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol?
2-(5,7-dinitroquinolin-8-yl)sulfanylethanol has a molecular weight of 295.28 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,7-dinitroquinolin-8-yl)sulfanylethanol is sourced from PubChem (CID 2827611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).