2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one

C17H14FNOS — CID 22580254

IUPAC2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CSCc2ccccc2)[nH]c2ccc(F)cc12
InChIInChI=1S/C17H14FNOS/c18-13-6-7-16-15(8-13)17(20)9-14(19-16)11-21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyXAKISETUQYUICZ-UHFFFAOYSA-N
MW299.37 g/mol
LogP4.10
Rot. Bonds4

About 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one

2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one (PubChem CID 22580254) has the molecular formula C17H14FNOS and a molecular weight of 299.37 g/mol. Its IUPAC name is 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one.

Molecular Properties

Compound Name2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one
PubChem CID22580254
Molecular FormulaC17H14FNOS
Molecular Weight299.37 g/mol
Exact Mass299.08
IUPAC Name2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one
SMILESO=c1cc(CSCc2ccccc2)[nH]c2ccc(F)cc12
InChIInChI=1S/C17H14FNOS/c18-13-6-7-16-15(8-13)17(20)9-14(19-16)11-21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20)
InChIKeyXAKISETUQYUICZ-UHFFFAOYSA-N
XLogP4.10
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one?
The IUPAC name of 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one (CID 22580254) is 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one.
What is the SMILES notation for 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one?
The canonical SMILES for 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one is O=c1cc(CSCc2ccccc2)[nH]c2ccc(F)cc12.
What is the InChIKey of 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one?
The InChIKey is XAKISETUQYUICZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FNOS/c18-13-6-7-16-15(8-13)17(20)9-14(19-16)11-21-10-12-4-2-1-3-5-12/h1-9H,10-11H2,(H,19,20).
What are the key properties of 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one?
2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one has a molecular weight of 299.37 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylsulfanylmethyl)-6-fluoro-1H-quinolin-4-one is sourced from PubChem (CID 22580254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).