2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid

C14H10N2O2S — CID 2385170

IUPAC2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1ccccc1CSc1ncccc1C(=O)O
InChIInChI=1S/C14H10N2O2S/c15-8-10-4-1-2-5-11(10)9-19-13-12(14(17)18)6-3-7-16-13/h1-7H,9H2,(H,17,18)
InChIKeyBCFMMGUIRMTBOD-UHFFFAOYSA-N
MW270.31 g/mol
LogP2.94
Rot. Bonds4

About 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid

2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid (PubChem CID 2385170) has the molecular formula C14H10N2O2S and a molecular weight of 270.31 g/mol. Its IUPAC name is 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid
PubChem CID2385170
Molecular FormulaC14H10N2O2S
Molecular Weight270.31 g/mol
Exact Mass270.05
IUPAC Name2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid
SMILESN#Cc1ccccc1CSc1ncccc1C(=O)O
InChIInChI=1S/C14H10N2O2S/c15-8-10-4-1-2-5-11(10)9-19-13-12(14(17)18)6-3-7-16-13/h1-7H,9H2,(H,17,18)
InChIKeyBCFMMGUIRMTBOD-UHFFFAOYSA-N
XLogP2.94
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid (CID 2385170) is 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid is N#Cc1ccccc1CSc1ncccc1C(=O)O.
What is the InChIKey of 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
The InChIKey is BCFMMGUIRMTBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2S/c15-8-10-4-1-2-5-11(10)9-19-13-12(14(17)18)6-3-7-16-13/h1-7H,9H2,(H,17,18).
What are the key properties of 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid?
2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid has a molecular weight of 270.31 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyanophenyl)methylsulfanyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 2385170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).