1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one

C8H16N2OS2 — CID 138608025

IUPAC1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one
SMILESCCN1CCN(C(C)SS)C(=O)C1
InChIInChI=1S/C8H16N2OS2/c1-3-9-4-5-10(7(2)13-12)8(11)6-9/h7,12H,3-6H2,1-2H3
InChIKeyFVORCGAJZGEKTG-UHFFFAOYSA-N
MW220.36 g/mol
LogP1.07
Rot. Bonds3

About 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one

1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one (PubChem CID 138608025) has the molecular formula C8H16N2OS2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one
PubChem CID138608025
Molecular FormulaC8H16N2OS2
Molecular Weight220.36 g/mol
Exact Mass220.07
IUPAC Name1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one
SMILESCCN1CCN(C(C)SS)C(=O)C1
InChIInChI=1S/C8H16N2OS2/c1-3-9-4-5-10(7(2)13-12)8(11)6-9/h7,12H,3-6H2,1-2H3
InChIKeyFVORCGAJZGEKTG-UHFFFAOYSA-N
XLogP1.07
TPSA23.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one?
The IUPAC name of 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one (CID 138608025) is 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one.
What is the SMILES notation for 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one?
The canonical SMILES for 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one is CCN1CCN(C(C)SS)C(=O)C1.
What is the InChIKey of 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one?
The InChIKey is FVORCGAJZGEKTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS2/c1-3-9-4-5-10(7(2)13-12)8(11)6-9/h7,12H,3-6H2,1-2H3.
What are the key properties of 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one?
1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one has a molecular weight of 220.36 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(disulfanyl)ethyl]-4-ethylpiperazin-2-one is sourced from PubChem (CID 138608025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).