4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one

C13H24N2O2S — CID 99834815

IUPAC4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one
SMILESCCC(CC)(CC)SCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C13H24N2O2S/c1-4-13(5-2,6-3)18-10-12(17)15-8-7-14-11(16)9-15/h4-10H2,1-3H3,(H,14,16)
InChIKeyZSLBZVBSPDJPDJ-UHFFFAOYSA-N
MW272.41 g/mol
LogP1.65
Rot. Bonds6

About 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one

4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one (PubChem CID 99834815) has the molecular formula C13H24N2O2S and a molecular weight of 272.41 g/mol. Its IUPAC name is 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one.

Molecular Properties

Compound Name4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one
PubChem CID99834815
Molecular FormulaC13H24N2O2S
Molecular Weight272.41 g/mol
Exact Mass272.16
IUPAC Name4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one
SMILESCCC(CC)(CC)SCC(=O)N1CCNC(=O)C1
InChIInChI=1S/C13H24N2O2S/c1-4-13(5-2,6-3)18-10-12(17)15-8-7-14-11(16)9-15/h4-10H2,1-3H3,(H,14,16)
InChIKeyZSLBZVBSPDJPDJ-UHFFFAOYSA-N
XLogP1.65
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.41
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one?
The IUPAC name of 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one (CID 99834815) is 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one.
What is the SMILES notation for 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one?
The canonical SMILES for 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one is CCC(CC)(CC)SCC(=O)N1CCNC(=O)C1.
What is the InChIKey of 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one?
The InChIKey is ZSLBZVBSPDJPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2S/c1-4-13(5-2,6-3)18-10-12(17)15-8-7-14-11(16)9-15/h4-10H2,1-3H3,(H,14,16).
What are the key properties of 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one?
4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one has a molecular weight of 272.41 g/mol, XLogP of 1.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-ethylpentan-3-ylsulfanyl)acetyl]piperazin-2-one is sourced from PubChem (CID 99834815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).