[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium

C14H13FNO3S+ — CID 142991867

IUPAC[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium
SMILESCC(=O)c1cc(F)cnc1Oc1cccc([S+](C)O)c1
InChIInChI=1S/C14H13FNO3S/c1-9(17)13-6-10(15)8-16-14(13)19-11-4-3-5-12(7-11)20(2)18/h3-8,18H,1-2H3/q+1
InChIKeyAUFGWDYJDMQYBU-UHFFFAOYSA-N
MW294.33 g/mol
LogP3.30
Rot. Bonds4

About [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium

[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium (PubChem CID 142991867) has the molecular formula C14H13FNO3S+ and a molecular weight of 294.33 g/mol. Its IUPAC name is [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium.

Molecular Properties

Compound Name[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium
PubChem CID142991867
Molecular FormulaC14H13FNO3S+
Molecular Weight294.33 g/mol
Exact Mass294.06
IUPAC Name[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium
SMILESCC(=O)c1cc(F)cnc1Oc1cccc([S+](C)O)c1
InChIInChI=1S/C14H13FNO3S/c1-9(17)13-6-10(15)8-16-14(13)19-11-4-3-5-12(7-11)20(2)18/h3-8,18H,1-2H3/q+1
InChIKeyAUFGWDYJDMQYBU-UHFFFAOYSA-N
XLogP3.30
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.33
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-fluoro-2-(3-methylphenoxy)-3-pyridinyl]ethanone
CID 142274107
1-[5-fluoro-2-(4-fluorophenoxy)-3-pyridinyl]ethanone
CID 142274002
2-(3-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67367395
5-fluoro-2-(3-iodophenoxy)pyridine-3-carboxamide
CID 141340163
5-fluoro-2-(4-fluoro-3-methylphenoxy)pyridine-3-carboxylic acid
CID 114034145
2-(4-chlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67531661
2-(3-chloro-4-fluorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 67367227
5-fluoro-2-(4-fluorophenoxy)-N-methylpyridine-3-carboxamide
CID 142274034
5-fluoro-2-(3-methylsulfanylphenoxy)pyridine-3-carboxylic acid;5-fluoro-2-(3-methylsulfanylphenoxy)-N-pyridin-4-ylpyridine-3-carboxamide
CID 157342436
2-(3,5-dichlorophenoxy)-5-fluoropyridine-3-carboxylic acid
CID 114034131
4-[[[5-fluoro-2-(3-fluorophenoxy)pyridine-3-carbonyl]amino]methyl]benzoic acid
CID 69051381
5-fluoro-N-(6-methoxy-3-pyridinyl)-2-(3-methylsulfanylphenoxy)pyridine-3-carboxamide
CID 59984490

Frequently Asked Questions

What is the IUPAC name of [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium?
The IUPAC name of [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium (CID 142991867) is [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium.
What is the SMILES notation for [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium?
The canonical SMILES for [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium is CC(=O)c1cc(F)cnc1Oc1cccc([S+](C)O)c1.
What is the InChIKey of [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium?
The InChIKey is AUFGWDYJDMQYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FNO3S/c1-9(17)13-6-10(15)8-16-14(13)19-11-4-3-5-12(7-11)20(2)18/h3-8,18H,1-2H3/q+1.
What are the key properties of [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium?
[3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium has a molecular weight of 294.33 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(3-acetyl-5-fluoro-2-pyridinyl)oxy]phenyl]-hydroxy-methylsulfanium is sourced from PubChem (CID 142991867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).