6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C14H9FN2O2S — CID 107878464

IUPAC6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1cc(CSc2ccc(C(=O)O)cn2)ccc1F
InChIInChI=1S/C14H9FN2O2S/c15-12-3-1-9(5-11(12)6-16)8-20-13-4-2-10(7-17-13)14(18)19/h1-5,7H,8H2,(H,18,19)
InChIKeySNPWAIMPRMSZBI-UHFFFAOYSA-N
MW288.30 g/mol
LogP3.08
Rot. Bonds4

About 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid

6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 107878464) has the molecular formula C14H9FN2O2S and a molecular weight of 288.30 g/mol. Its IUPAC name is 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID107878464
Molecular FormulaC14H9FN2O2S
Molecular Weight288.30 g/mol
Exact Mass288.04
IUPAC Name6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1cc(CSc2ccc(C(=O)O)cn2)ccc1F
InChIInChI=1S/C14H9FN2O2S/c15-12-3-1-9(5-11(12)6-16)8-20-13-4-2-10(7-17-13)14(18)19/h1-5,7H,8H2,(H,18,19)
InChIKeySNPWAIMPRMSZBI-UHFFFAOYSA-N
XLogP3.08
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4-cyano-2-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304958
6-[(3-bromo-5-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 79704274
6-[(2,6-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 114929992
6-[(2-chloro-4-pyridinyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 62469621
2-fluoro-5-(phenylsulfanylmethyl)benzonitrile
CID 103758773
6-(4-cyano-2,6-difluorophenyl)sulfanylpyridine-3-carboxylic acid
CID 81293505
6-[(2,3-difluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid
CID 61304812
6-(pyridin-3-ylmethylsulfanyl)pyridine-3-carboxylic acid
CID 61299527
2-fluoro-5-(1,3-thiazol-2-ylsulfanylmethyl)benzonitrile
CID 103758889
bis(chromium(3+));bis(3-cyano-4-fluorobenzoic acid);tris(oxygen(2-))
CID 173117282
2-fluoro-5-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 103758898
6-[(1-methylpyrazol-3-yl)methylsulfanyl]pyridine-3-carboxylic acid
CID 82865808

Frequently Asked Questions

What is the IUPAC name of 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 107878464) is 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is N#Cc1cc(CSc2ccc(C(=O)O)cn2)ccc1F.
What is the InChIKey of 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is SNPWAIMPRMSZBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9FN2O2S/c15-12-3-1-9(5-11(12)6-16)8-20-13-4-2-10(7-17-13)14(18)19/h1-5,7H,8H2,(H,18,19).
What are the key properties of 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 288.30 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-cyano-4-fluorophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 107878464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).