1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione

C15H28N2O2S — CID 105344534

IUPAC1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
SMILESCCN1CCN(CCCCCCCCCS)C(=O)C1=O
InChIInChI=1S/C15H28N2O2S/c1-2-16-11-12-17(15(19)14(16)18)10-8-6-4-3-5-7-9-13-20/h20H,2-13H2,1H3
InChIKeyQQMZVOMHWHFDBG-UHFFFAOYSA-N
MW300.47 g/mol
LogP2.34
Rot. Bonds10

About 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione

1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione (PubChem CID 105344534) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione.

Molecular Properties

Compound Name1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
PubChem CID105344534
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione
SMILESCCN1CCN(CCCCCCCCCS)C(=O)C1=O
InChIInChI=1S/C15H28N2O2S/c1-2-16-11-12-17(15(19)14(16)18)10-8-6-4-3-5-7-9-13-20/h20H,2-13H2,1H3
InChIKeyQQMZVOMHWHFDBG-UHFFFAOYSA-N
XLogP2.34
TPSA40.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-propyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
CID 105344649
1-ethyl-4-(4-oxo-4-phenylbutyl)piperazine-2,3-dione
CID 62017487
1,4-diethyl-1,4-diazepane-2,3-dione
CID 12707289
1-methyl-4-(9-sulfanylnonyl)piperazine-2,5-dione
CID 105344647
1,3-dioctylimidazolidin-2-one
CID 19987667
5-(2,3-dioxo-4-propylpiperazin-1-yl)pentanenitrile
CID 113463112
4-methyl-1-(9-sulfanylnonyl)pyrrolidin-2-one
CID 105344613
1-(4-aminobutyl)-4-methylpiperazine-2,3-dione
CID 62927891
1-(2-chloroethyl)-3-[4-(4-ethyl-2,3-dioxopiperazin-1-yl)butyl]-1-nitrosourea
CID 3052551
1-(3-chloropropyl)-3-ethylimidazolidin-2-one
CID 15078469
potassium (4-ethyl-2,3-dioxopiperazin-1-yl)methyl-trifluoroboranuide
CID 63701781
butyl 2-(4-ethyl-2,3-dioxopiperazin-1-yl)acetate
CID 54979342

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione?
The IUPAC name of 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione (CID 105344534) is 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione.
What is the SMILES notation for 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione?
The canonical SMILES for 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione is CCN1CCN(CCCCCCCCCS)C(=O)C1=O.
What is the InChIKey of 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione?
The InChIKey is QQMZVOMHWHFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-2-16-11-12-17(15(19)14(16)18)10-8-6-4-3-5-7-9-13-20/h20H,2-13H2,1H3.
What are the key properties of 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione?
1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione has a molecular weight of 300.47 g/mol, XLogP of 2.34, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-(9-sulfanylnonyl)piperazine-2,3-dione is sourced from PubChem (CID 105344534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).