3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid

C14H12FNO3S — CID 61380108

IUPAC3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1OCCSc1ccc(F)cc1
InChIInChI=1S/C14H12FNO3S/c15-10-3-5-11(6-4-10)20-9-8-19-12-2-1-7-16-13(12)14(17)18/h1-7H,8-9H2,(H,17,18)
InChIKeyVGJOUBBKTVZBMJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP3.09
Rot. Bonds6

About 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid

3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid (PubChem CID 61380108) has the molecular formula C14H12FNO3S and a molecular weight of 293.32 g/mol. Its IUPAC name is 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid
PubChem CID61380108
Molecular FormulaC14H12FNO3S
Molecular Weight293.32 g/mol
Exact Mass293.05
IUPAC Name3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid
SMILESO=C(O)c1ncccc1OCCSc1ccc(F)cc1
InChIInChI=1S/C14H12FNO3S/c15-10-3-5-11(6-4-10)20-9-8-19-12-2-1-7-16-13(12)14(17)18/h1-7H,8-9H2,(H,17,18)
InChIKeyVGJOUBBKTVZBMJ-UHFFFAOYSA-N
XLogP3.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid?
The IUPAC name of 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid (CID 61380108) is 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid.
What is the SMILES notation for 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid?
The canonical SMILES for 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid is O=C(O)c1ncccc1OCCSc1ccc(F)cc1.
What is the InChIKey of 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid?
The InChIKey is VGJOUBBKTVZBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FNO3S/c15-10-3-5-11(6-4-10)20-9-8-19-12-2-1-7-16-13(12)14(17)18/h1-7H,8-9H2,(H,17,18).
What are the key properties of 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid?
3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-fluorophenyl)sulfanylethoxy]pyridine-2-carboxylic acid is sourced from PubChem (CID 61380108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).