1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one

C15H14FNOS — CID 43218452

IUPAC1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C15H14FNOS/c16-13-8-6-12(7-9-13)14(18)4-3-11-19-15-5-1-2-10-17-15/h1-2,5-10H,3-4,11H2
InChIKeyQUJBYMMZIBHEBS-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.98
Rot. Bonds6

About 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one

1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one (PubChem CID 43218452) has the molecular formula C15H14FNOS and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
PubChem CID43218452
Molecular FormulaC15H14FNOS
Molecular Weight275.35 g/mol
Exact Mass275.08
IUPAC Name1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
SMILESO=C(CCCSc1ccccn1)c1ccc(F)cc1
InChIInChI=1S/C15H14FNOS/c16-13-8-6-12(7-9-13)14(18)4-3-11-19-15-5-1-2-10-17-15/h1-2,5-10H,3-4,11H2
InChIKeyQUJBYMMZIBHEBS-UHFFFAOYSA-N
XLogP3.98
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromophenyl)-4-pyridin-2-ylsulfanylbutan-1-one
CID 43218453
1-phenyl-4-pyrazin-2-ylsulfanylbutan-1-one
CID 63381429
ethyl 4-pyridin-2-ylsulfanylbutanoate
CID 66684876
2-[3-(3-pyridin-2-ylsulfanylpropylsulfinyl)propylsulfanyl]pyridine
CID 56616691
5-(4-fluorophenyl)-5-oxo-N-(pyridin-2-ylmethyl)pentanamide
CID 110298088
1,9-bis(4-fluorophenyl)nonane-1,9-dione
CID 68637188
4-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(4-fluorophenyl)butan-1-one
CID 40663094
4-ethylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43793961
4-tert-butylsulfanyl-1-(4-fluorophenyl)butan-1-one
CID 43218954
4-chloro-N-(3-pyridin-2-ylsulfanylpropyl)benzamide
CID 22070190
N-(4-pyridin-2-ylsulfanylbutyl)benzamide
CID 67642549
oxo(3-pyridin-2-ylsulfanylpropyl)phosphanium
CID 175332241

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one (CID 43218452) is 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one is O=C(CCCSc1ccccn1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one?
The InChIKey is QUJBYMMZIBHEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNOS/c16-13-8-6-12(7-9-13)14(18)4-3-11-19-15-5-1-2-10-17-15/h1-2,5-10H,3-4,11H2.
What are the key properties of 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one?
1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one has a molecular weight of 275.35 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-pyridin-2-ylsulfanylbutan-1-one is sourced from PubChem (CID 43218452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).