2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid

C11H15NO2S — CID 114987627

IUPAC2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid
SMILESCCC(CC)(Sc1ccccn1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-11(4-2,10(13)14)15-9-7-5-6-8-12-9/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeySBOGLCDSBHWOSF-UHFFFAOYSA-N
MW225.31 g/mol
LogP2.82
Rot. Bonds5

About 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid

2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid (PubChem CID 114987627) has the molecular formula C11H15NO2S and a molecular weight of 225.31 g/mol. Its IUPAC name is 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid
PubChem CID114987627
Molecular FormulaC11H15NO2S
Molecular Weight225.31 g/mol
Exact Mass225.08
IUPAC Name2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid
SMILESCCC(CC)(Sc1ccccn1)C(=O)O
InChIInChI=1S/C11H15NO2S/c1-3-11(4-2,10(13)14)15-9-7-5-6-8-12-9/h5-8H,3-4H2,1-2H3,(H,13,14)
InChIKeySBOGLCDSBHWOSF-UHFFFAOYSA-N
XLogP2.82
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid (CID 114987627) is 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid is CCC(CC)(Sc1ccccn1)C(=O)O.
What is the InChIKey of 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid?
The InChIKey is SBOGLCDSBHWOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2S/c1-3-11(4-2,10(13)14)15-9-7-5-6-8-12-9/h5-8H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid?
2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid has a molecular weight of 225.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-pyridin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 114987627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).