6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione

C12H22N2O2S — CID 113474617

IUPAC6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1CCCSC
InChIInChI=1S/C12H22N2O2S/c1-5-12(3)11(16)13-9(2)10(15)14(12)7-6-8-17-4/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyVMFOTYQXXVLCKU-UHFFFAOYSA-N
MW258.39 g/mol
LogP1.26
Rot. Bonds5

About 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione

6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione (PubChem CID 113474617) has the molecular formula C12H22N2O2S and a molecular weight of 258.39 g/mol. Its IUPAC name is 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
PubChem CID113474617
Molecular FormulaC12H22N2O2S
Molecular Weight258.39 g/mol
Exact Mass258.14
IUPAC Name6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione
SMILESCCC1(C)C(=O)NC(C)C(=O)N1CCCSC
InChIInChI=1S/C12H22N2O2S/c1-5-12(3)11(16)13-9(2)10(15)14(12)7-6-8-17-4/h9H,5-8H2,1-4H3,(H,13,16)
InChIKeyVMFOTYQXXVLCKU-UHFFFAOYSA-N
XLogP1.26
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.39
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione 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 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
The IUPAC name of 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione (CID 113474617) is 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione.
What is the SMILES notation for 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
The canonical SMILES for 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione is CCC1(C)C(=O)NC(C)C(=O)N1CCCSC.
What is the InChIKey of 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
The InChIKey is VMFOTYQXXVLCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2S/c1-5-12(3)11(16)13-9(2)10(15)14(12)7-6-8-17-4/h9H,5-8H2,1-4H3,(H,13,16).
What are the key properties of 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione?
6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione has a molecular weight of 258.39 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,6-dimethyl-1-(3-methylsulfanylpropyl)piperazine-2,5-dione is sourced from PubChem (CID 113474617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).