3-pyridin-2-ylsulfanylpropanoic acid

C8H9NO2S — CID 2767905

IUPAC3-pyridin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ccccn1
InChIInChI=1S/C8H9NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
InChIKeyWXKRKQBCEWPFLB-UHFFFAOYSA-N
MW183.23 g/mol
LogP1.65
Rot. Bonds4

About 3-pyridin-2-ylsulfanylpropanoic acid

3-pyridin-2-ylsulfanylpropanoic acid (PubChem CID 2767905) has the molecular formula C8H9NO2S and a molecular weight of 183.23 g/mol. Its IUPAC name is 3-pyridin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name3-pyridin-2-ylsulfanylpropanoic acid
PubChem CID2767905
Molecular FormulaC8H9NO2S
Molecular Weight183.23 g/mol
Exact Mass183.04
IUPAC Name3-pyridin-2-ylsulfanylpropanoic acid
SMILESO=C(O)CCSc1ccccn1
InChIInChI=1S/C8H9NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11)
InChIKeyWXKRKQBCEWPFLB-UHFFFAOYSA-N
XLogP1.65
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-ylsulfanylpropanoic acid?
The IUPAC name of 3-pyridin-2-ylsulfanylpropanoic acid (CID 2767905) is 3-pyridin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 3-pyridin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 3-pyridin-2-ylsulfanylpropanoic acid is O=C(O)CCSc1ccccn1.
What is the InChIKey of 3-pyridin-2-ylsulfanylpropanoic acid?
The InChIKey is WXKRKQBCEWPFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2S/c10-8(11)4-6-12-7-3-1-2-5-9-7/h1-3,5H,4,6H2,(H,10,11).
What are the key properties of 3-pyridin-2-ylsulfanylpropanoic acid?
3-pyridin-2-ylsulfanylpropanoic acid has a molecular weight of 183.23 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 2767905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).