2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone

C11H21NO2S — CID 65417076

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone
SMILESCC(CCO)SCC(=O)N1CCCCC1
InChIInChI=1S/C11H21NO2S/c1-10(5-8-13)15-9-11(14)12-6-3-2-4-7-12/h10,13H,2-9H2,1H3
InChIKeyWDJCPEULPBJFGV-UHFFFAOYSA-N
MW231.36 g/mol
LogP1.50
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone

2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone (PubChem CID 65417076) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone
PubChem CID65417076
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone
SMILESCC(CCO)SCC(=O)N1CCCCC1
InChIInChI=1S/C11H21NO2S/c1-10(5-8-13)15-9-11(14)12-6-3-2-4-7-12/h10,13H,2-9H2,1H3
InChIKeyWDJCPEULPBJFGV-UHFFFAOYSA-N
XLogP1.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone (CID 65417076) is 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone is CC(CCO)SCC(=O)N1CCCCC1.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone?
The InChIKey is WDJCPEULPBJFGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-10(5-8-13)15-9-11(14)12-6-3-2-4-7-12/h10,13H,2-9H2,1H3.
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone?
2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone has a molecular weight of 231.36 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)-1-piperidin-1-ylethanone is sourced from PubChem (CID 65417076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).