3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid

C13H7FN2O2S — CID 80557256

IUPAC3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
SMILESN#Cc1ccnc(Sc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C13H7FN2O2S/c14-10-2-1-9(13(17)18)6-11(10)19-12-5-8(7-15)3-4-16-12/h1-6H,(H,17,18)
InChIKeyDYFBXPDVPLXWEM-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.94
Rot. Bonds3

About 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid

3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 80557256) has the molecular formula C13H7FN2O2S and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
PubChem CID80557256
Molecular FormulaC13H7FN2O2S
Molecular Weight274.28 g/mol
Exact Mass274.02
IUPAC Name3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
SMILESN#Cc1ccnc(Sc2cc(C(=O)O)ccc2F)c1
InChIInChI=1S/C13H7FN2O2S/c14-10-2-1-9(13(17)18)6-11(10)19-12-5-8(7-15)3-4-16-12/h1-6H,(H,17,18)
InChIKeyDYFBXPDVPLXWEM-UHFFFAOYSA-N
XLogP2.94
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid (CID 80557256) is 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid is N#Cc1ccnc(Sc2cc(C(=O)O)ccc2F)c1.
What is the InChIKey of 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is DYFBXPDVPLXWEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O2S/c14-10-2-1-9(13(17)18)6-11(10)19-12-5-8(7-15)3-4-16-12/h1-6H,(H,17,18).
What are the key properties of 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid has a molecular weight of 274.28 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).