2-(pyridin-3-ylmethylsulfanyl)benzoic acid

C13H11NO2S — CID 16790492

IUPAC2-(pyridin-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1cccnc1
InChIInChI=1S/C13H11NO2S/c15-13(16)11-5-1-2-6-12(11)17-9-10-4-3-7-14-8-10/h1-8H,9H2,(H,15,16)
InChIKeyAYJGIISEEPZUAU-UHFFFAOYSA-N
MW245.30 g/mol
LogP3.07
Rot. Bonds4

About 2-(pyridin-3-ylmethylsulfanyl)benzoic acid

2-(pyridin-3-ylmethylsulfanyl)benzoic acid (PubChem CID 16790492) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-(pyridin-3-ylmethylsulfanyl)benzoic acid.

Molecular Properties

Compound Name2-(pyridin-3-ylmethylsulfanyl)benzoic acid
PubChem CID16790492
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-(pyridin-3-ylmethylsulfanyl)benzoic acid
SMILESO=C(O)c1ccccc1SCc1cccnc1
InChIInChI=1S/C13H11NO2S/c15-13(16)11-5-1-2-6-12(11)17-9-10-4-3-7-14-8-10/h1-8H,9H2,(H,15,16)
InChIKeyAYJGIISEEPZUAU-UHFFFAOYSA-N
XLogP3.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)benzoic acid?
The IUPAC name of 2-(pyridin-3-ylmethylsulfanyl)benzoic acid (CID 16790492) is 2-(pyridin-3-ylmethylsulfanyl)benzoic acid.
What is the SMILES notation for 2-(pyridin-3-ylmethylsulfanyl)benzoic acid?
The canonical SMILES for 2-(pyridin-3-ylmethylsulfanyl)benzoic acid is O=C(O)c1ccccc1SCc1cccnc1.
What is the InChIKey of 2-(pyridin-3-ylmethylsulfanyl)benzoic acid?
The InChIKey is AYJGIISEEPZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-13(16)11-5-1-2-6-12(11)17-9-10-4-3-7-14-8-10/h1-8H,9H2,(H,15,16).
What are the key properties of 2-(pyridin-3-ylmethylsulfanyl)benzoic acid?
2-(pyridin-3-ylmethylsulfanyl)benzoic acid has a molecular weight of 245.30 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyridin-3-ylmethylsulfanyl)benzoic acid is sourced from PubChem (CID 16790492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).