3-(2-ethylsulfanylethyl)piperazin-2-one

C8H16N2OS — CID 116505027

IUPAC3-(2-ethylsulfanylethyl)piperazin-2-one
SMILESCCSCCC1NCCNC1=O
InChIInChI=1S/C8H16N2OS/c1-2-12-6-3-7-8(11)10-5-4-9-7/h7,9H,2-6H2,1H3,(H,10,11)
InChIKeyGHZCCHUHFFFRRK-UHFFFAOYSA-N
MW188.30 g/mol
LogP0.22
Rot. Bonds4

About 3-(2-ethylsulfanylethyl)piperazin-2-one

3-(2-ethylsulfanylethyl)piperazin-2-one (PubChem CID 116505027) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)piperazin-2-one.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)piperazin-2-one
PubChem CID116505027
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name3-(2-ethylsulfanylethyl)piperazin-2-one
SMILESCCSCCC1NCCNC1=O
InChIInChI=1S/C8H16N2OS/c1-2-12-6-3-7-8(11)10-5-4-9-7/h7,9H,2-6H2,1H3,(H,10,11)
InChIKeyGHZCCHUHFFFRRK-UHFFFAOYSA-N
XLogP0.22
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-(2-ethylsulfanylethyl)piperazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)piperazin-2-one?
The IUPAC name of 3-(2-ethylsulfanylethyl)piperazin-2-one (CID 116505027) is 3-(2-ethylsulfanylethyl)piperazin-2-one.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)piperazin-2-one?
The canonical SMILES for 3-(2-ethylsulfanylethyl)piperazin-2-one is CCSCCC1NCCNC1=O.
What is the InChIKey of 3-(2-ethylsulfanylethyl)piperazin-2-one?
The InChIKey is GHZCCHUHFFFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-2-12-6-3-7-8(11)10-5-4-9-7/h7,9H,2-6H2,1H3,(H,10,11).
What are the key properties of 3-(2-ethylsulfanylethyl)piperazin-2-one?
3-(2-ethylsulfanylethyl)piperazin-2-one has a molecular weight of 188.30 g/mol, XLogP of 0.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)piperazin-2-one is sourced from PubChem (CID 116505027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).