2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol

C11H9FN2O3S — CID 83165539

IUPAC2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
SMILESO=[N+]([O-])c1cc(F)c(SCCO)c2ncccc12
InChIInChI=1S/C11H9FN2O3S/c12-8-6-9(14(16)17)7-2-1-3-13-10(7)11(8)18-5-4-15/h1-3,6,15H,4-5H2
InChIKeyBHBUNQVTAKKFLZ-UHFFFAOYSA-N
MW268.27 g/mol
LogP2.37
Rot. Bonds4

About 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol

2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol (PubChem CID 83165539) has the molecular formula C11H9FN2O3S and a molecular weight of 268.27 g/mol. Its IUPAC name is 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol.

Molecular Properties

Compound Name2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
PubChem CID83165539
Molecular FormulaC11H9FN2O3S
Molecular Weight268.27 g/mol
Exact Mass268.03
IUPAC Name2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
SMILESO=[N+]([O-])c1cc(F)c(SCCO)c2ncccc12
InChIInChI=1S/C11H9FN2O3S/c12-8-6-9(14(16)17)7-2-1-3-13-10(7)11(8)18-5-4-15/h1-3,6,15H,4-5H2
InChIKeyBHBUNQVTAKKFLZ-UHFFFAOYSA-N
XLogP2.37
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(5,7-dinitroquinolin-8-yl)sulfanylethanol
CID 2827611
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
CID 107771097
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
CID 83164137
2-[(7-fluoro-5-nitroquinolin-8-yl)-methylamino]ethanol
CID 83164329
2-[cyclopropyl-(7-fluoro-5-nitroquinolin-8-yl)amino]ethanol
CID 83164161
3-(7-fluoro-5-nitroquinolin-8-yl)oxypropan-1-amine
CID 83166049
5-fluoro-8-methoxy-7-nitroquinoline
CID 166150140
1-(7-fluoro-5-nitroquinolin-8-yl)-N-methylpropan-2-amine
CID 83163979
N'-(7-fluoro-5-nitroquinolin-8-yl)-N'-methylethane-1,2-diamine
CID 83165215
3-(7-fluoro-5-nitroquinolin-8-yl)-4-methylpentan-2-ol
CID 83164695
1-cyclopropyl-2-(7-fluoro-5-nitroquinolin-8-yl)ethanol
CID 83165720

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol?
The IUPAC name of 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol (CID 83165539) is 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol.
What is the SMILES notation for 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol?
The canonical SMILES for 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol is O=[N+]([O-])c1cc(F)c(SCCO)c2ncccc12.
What is the InChIKey of 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol?
The InChIKey is BHBUNQVTAKKFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9FN2O3S/c12-8-6-9(14(16)17)7-2-1-3-13-10(7)11(8)18-5-4-15/h1-3,6,15H,4-5H2.
What are the key properties of 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol?
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol has a molecular weight of 268.27 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol is sourced from PubChem (CID 83165539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).