1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one

C15H14FNO2S — CID 8891064

IUPAC1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1cccc[n+]1[O-])c1ccc(F)cc1
InChIInChI=1S/C15H14FNO2S/c16-13-8-6-12(7-9-13)14(18)4-3-11-20-15-5-1-2-10-17(15)19/h1-2,5-10H,3-4,11H2
InChIKeyOBLIXKCCZRSNBL-UHFFFAOYSA-N
MW291.35 g/mol
LogP3.21
Rot. Bonds6

About 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one

1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one (PubChem CID 8891064) has the molecular formula C15H14FNO2S and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
PubChem CID8891064
Molecular FormulaC15H14FNO2S
Molecular Weight291.35 g/mol
Exact Mass291.07
IUPAC Name1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one
SMILESO=C(CCCSc1cccc[n+]1[O-])c1ccc(F)cc1
InChIInChI=1S/C15H14FNO2S/c16-13-8-6-12(7-9-13)14(18)4-3-11-20-15-5-1-2-10-17(15)19/h1-2,5-10H,3-4,11H2
InChIKeyOBLIXKCCZRSNBL-UHFFFAOYSA-N
XLogP3.21
TPSA44.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-Benzylsulfanyl-1-oxidopyridin-1-ium
CID 501066
1-Phenyl-3-{[5-(trifluoromethyl)-2-pyridyl]thio}prop-2-en-1-one
CID 5375721
2-(Benzylsulfanyl)nicotinaldehyde
CID 4531915
1-[3-Nitro-4-(2-pyridylthio)phenyl]ethan-1-one
CID 614998
2-[(1-Phenylethyl)sulfanyl]pyridine 1-oxide
CID 4071098
1-(4-Chlorophenyl)-2-(1-oxidopyridin-1-ium-2-yl)sulfanylethanone
CID 2341267
(E)-1-(3,4-difluorophenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 16319272
2-(Pyridin-2-ylsulfanyl)-1-p-tolyl-ethanone
CID 650306
(1-Oxidopyridin-4-yl)(phenyl)methanone
CID 254875
1-(4-Fluorophenyl)-3-(3-pyridinyl)-2-propen-1-one
CID 5852329
2-Pyridin-3-Yl-1,3-Benzothiazin-4-One
CID 9834654
1-(4-Fluorophenyl)-2-(2-pyridinylthio)ethanone
CID 868034

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one (CID 8891064) is 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one is O=C(CCCSc1cccc[n+]1[O-])c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
The InChIKey is OBLIXKCCZRSNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FNO2S/c16-13-8-6-12(7-9-13)14(18)4-3-11-20-15-5-1-2-10-17(15)19/h1-2,5-10H,3-4,11H2.
What are the key properties of 1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one?
1-(4-fluorophenyl)-4-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one has a molecular weight of 291.35 g/mol, XLogP of 3.21, 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-(1-oxidopyridin-1-ium-2-yl)sulfanylbutan-1-one is sourced from PubChem (CID 8891064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).