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

C13H7FN2O2S — CID 80557218

IUPAC3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
SMILESN#Cc1cccnc1Sc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H7FN2O2S/c14-10-4-3-8(13(17)18)6-11(10)19-12-9(7-15)2-1-5-16-12/h1-6H,(H,17,18)
InChIKeyWLGZKNQQZFYDFF-UHFFFAOYSA-N
MW274.28 g/mol
LogP2.94
Rot. Bonds3

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

3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid (PubChem CID 80557218) has the molecular formula C13H7FN2O2S and a molecular weight of 274.28 g/mol. Its IUPAC name is 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
PubChem CID80557218
Molecular FormulaC13H7FN2O2S
Molecular Weight274.28 g/mol
Exact Mass274.02
IUPAC Name3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
SMILESN#Cc1cccnc1Sc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H7FN2O2S/c14-10-4-3-8(13(17)18)6-11(10)19-12-9(7-15)2-1-5-16-12/h1-6H,(H,17,18)
InChIKeyWLGZKNQQZFYDFF-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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Related Compounds

3-[(4-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid
CID 80557256
4-fluoro-3-pyridin-4-ylsulfanylbenzoic acid
CID 80557233
3-(2-bromo-4-cyanophenyl)sulfanyl-4-fluorobenzoic acid
CID 82805234
4-fluoro-3-pyrazin-2-ylsulfanylbenzoic acid
CID 80557178
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
4-fluoro-3-[(2-methoxy-3-pyridinyl)methylsulfanyl]benzoic acid
CID 80557146
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)sulfanyl]-4-fluorobenzoic acid
CID 80548999
3-(3-cyano-2-fluorophenyl)pyridine-2-carboxylic acid
CID 53223141
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-4-fluorobenzoic acid
CID 80557227
3-(6-carbamoylpyridazin-3-yl)sulfanyl-4-fluorobenzoic acid
CID 80557126
2-[(3-cyano-2-pyridinyl)sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 53364696
5-[(3-chloro-4-cyano-2-pyridinyl)sulfanyl]-2-fluorobenzoic acid
CID 107059311

Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid (CID 80557218) is 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid is N#Cc1cccnc1Sc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
The InChIKey is WLGZKNQQZFYDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7FN2O2S/c14-10-4-3-8(13(17)18)6-11(10)19-12-9(7-15)2-1-5-16-12/h1-6H,(H,17,18).
What are the key properties of 3-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid?
3-[(3-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-[(3-cyano-2-pyridinyl)sulfanyl]-4-fluorobenzoic acid is sourced from PubChem (CID 80557218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).