1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one

C18H18FNOS — CID 123301583

IUPAC1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one
SMILESO=C1C(Sc2ccccc2)CCCCN1c1ccc(F)cc1
InChIInChI=1S/C18H18FNOS/c19-14-9-11-15(12-10-14)20-13-5-4-8-17(18(20)21)22-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2
InChIKeyQCOKMLBYSYZBMZ-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.50
Rot. Bonds3

About 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one

1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one (PubChem CID 123301583) has the molecular formula C18H18FNOS and a molecular weight of 315.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one
PubChem CID123301583
Molecular FormulaC18H18FNOS
Molecular Weight315.41 g/mol
Exact Mass315.11
IUPAC Name1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one
SMILESO=C1C(Sc2ccccc2)CCCCN1c1ccc(F)cc1
InChIInChI=1S/C18H18FNOS/c19-14-9-11-15(12-10-14)20-13-5-4-8-17(18(20)21)22-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2
InChIKeyQCOKMLBYSYZBMZ-UHFFFAOYSA-N
XLogP4.50
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one?
The IUPAC name of 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one (CID 123301583) is 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one.
What is the SMILES notation for 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one?
The canonical SMILES for 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one is O=C1C(Sc2ccccc2)CCCCN1c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one?
The InChIKey is QCOKMLBYSYZBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FNOS/c19-14-9-11-15(12-10-14)20-13-5-4-8-17(18(20)21)22-16-6-2-1-3-7-16/h1-3,6-7,9-12,17H,4-5,8,13H2.
What are the key properties of 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one?
1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one has a molecular weight of 315.41 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-phenylsulfanylazepan-2-one is sourced from PubChem (CID 123301583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).