3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol

C13H13FN2O3S — CID 107771097

IUPAC3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H13FN2O3S/c1-7(17)8(2)20-13-10(14)6-11(16(18)19)9-4-3-5-15-12(9)13/h3-8,17H,1-2H3
InChIKeyVOSWHUUVSDCDSM-UHFFFAOYSA-N
MW296.32 g/mol
LogP3.14
Rot. Bonds4

About 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol

3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol (PubChem CID 107771097) has the molecular formula C13H13FN2O3S and a molecular weight of 296.32 g/mol. Its IUPAC name is 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol.

Molecular Properties

Compound Name3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
PubChem CID107771097
Molecular FormulaC13H13FN2O3S
Molecular Weight296.32 g/mol
Exact Mass296.06
IUPAC Name3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol
SMILESCC(O)C(C)Sc1c(F)cc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C13H13FN2O3S/c1-7(17)8(2)20-13-10(14)6-11(16(18)19)9-4-3-5-15-12(9)13/h3-8,17H,1-2H3
InChIKeyVOSWHUUVSDCDSM-UHFFFAOYSA-N
XLogP3.14
TPSA76.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 53.14
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

3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutanoic acid
CID 83164137
2-(7-fluoro-5-nitroquinolin-8-yl)sulfanylethanol
CID 83165539
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
1-(7-fluoro-5-nitroquinolin-8-yl)pentan-2-ol
CID 83165223
N-but-3-yn-2-yl-7-fluoro-5-nitroquinolin-8-amine
CID 114418109
5-fluoro-8-methoxy-7-nitroquinoline
CID 166150140
1-(7-fluoro-5-nitroquinolin-8-yl)-N-methylpropan-2-amine
CID 83163979
2-[(7-fluoro-5-nitroquinolin-8-yl)-methylamino]ethanol
CID 83164329
2-[(7-fluoro-5-nitroquinolin-8-yl)-(2-hydroxyethyl)amino]ethanol
CID 83164503
7-fluoro-N-(2-methylbut-3-yn-2-yl)-5-nitroquinolin-8-amine
CID 83163974
8-(3-methylbutan-2-ylsulfanyl)-5-nitroquinoline
CID 133428141

Frequently Asked Questions

What is the IUPAC name of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol?
The IUPAC name of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol (CID 107771097) is 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol.
What is the SMILES notation for 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol?
The canonical SMILES for 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol is CC(O)C(C)Sc1c(F)cc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol?
The InChIKey is VOSWHUUVSDCDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3S/c1-7(17)8(2)20-13-10(14)6-11(16(18)19)9-4-3-5-15-12(9)13/h3-8,17H,1-2H3.
What are the key properties of 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol?
3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol has a molecular weight of 296.32 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-fluoro-5-nitroquinolin-8-yl)sulfanylbutan-2-ol is sourced from PubChem (CID 107771097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).