2-(2-piperidin-1-ylethylsulfanyl)butanoic acid

C11H21NO2S — CID 22307955

IUPAC2-(2-piperidin-1-ylethylsulfanyl)butanoic acid
SMILESCCC(SCCN1CCCCC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-2-10(11(13)14)15-9-8-12-6-4-3-5-7-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyHJVYFIUNGLTHEC-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.07
Rot. Bonds6

About 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid

2-(2-piperidin-1-ylethylsulfanyl)butanoic acid (PubChem CID 22307955) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid.

Molecular Properties

Compound Name2-(2-piperidin-1-ylethylsulfanyl)butanoic acid
PubChem CID22307955
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-(2-piperidin-1-ylethylsulfanyl)butanoic acid
SMILESCCC(SCCN1CCCCC1)C(=O)O
InChIInChI=1S/C11H21NO2S/c1-2-10(11(13)14)15-9-8-12-6-4-3-5-7-12/h10H,2-9H2,1H3,(H,13,14)
InChIKeyHJVYFIUNGLTHEC-UHFFFAOYSA-N
XLogP2.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid?
The IUPAC name of 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid (CID 22307955) is 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid.
What is the SMILES notation for 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid?
The canonical SMILES for 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid is CCC(SCCN1CCCCC1)C(=O)O.
What is the InChIKey of 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid?
The InChIKey is HJVYFIUNGLTHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-2-10(11(13)14)15-9-8-12-6-4-3-5-7-12/h10H,2-9H2,1H3,(H,13,14).
What are the key properties of 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid?
2-(2-piperidin-1-ylethylsulfanyl)butanoic acid has a molecular weight of 231.36 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-piperidin-1-ylethylsulfanyl)butanoic acid is sourced from PubChem (CID 22307955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).