6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

C11H4F4N2O2S — CID 22001860

IUPAC6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c(F)c(F)nc(F)c2F)nc1
InChIInChI=1S/C11H4F4N2O2S/c12-6-8(7(13)10(15)17-9(6)14)20-5-2-1-4(3-16-5)11(18)19/h1-3H,(H,18,19)
InChIKeyXLMUHPKLFBLHIS-UHFFFAOYSA-N
MW304.22 g/mol
LogP2.88
Rot. Bonds3

About 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid

6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (PubChem CID 22001860) has the molecular formula C11H4F4N2O2S and a molecular weight of 304.22 g/mol. Its IUPAC name is 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
PubChem CID22001860
Molecular FormulaC11H4F4N2O2S
Molecular Weight304.22 g/mol
Exact Mass303.99
IUPAC Name6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(Sc2c(F)c(F)nc(F)c2F)nc1
InChIInChI=1S/C11H4F4N2O2S/c12-6-8(7(13)10(15)17-9(6)14)20-5-2-1-4(3-16-5)11(18)19/h1-3H,(H,18,19)
InChIKeyXLMUHPKLFBLHIS-UHFFFAOYSA-N
XLogP2.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid (CID 22001860) is 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(Sc2c(F)c(F)nc(F)c2F)nc1.
What is the InChIKey of 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
The InChIKey is XLMUHPKLFBLHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F4N2O2S/c12-6-8(7(13)10(15)17-9(6)14)20-5-2-1-4(3-16-5)11(18)19/h1-3H,(H,18,19).
What are the key properties of 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid?
6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid has a molecular weight of 304.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,3,5,6-tetrafluoro-4-pyridinyl)sulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 22001860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).