(3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione

C11H20N2O2S — CID 14482358

IUPAC(3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C11H20N2O2S/c1-7(2)6-9-11(15)12-8(4-5-16-3)10(14)13-9/h7-9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1
InChIKeyQXMWYSKIURBMJB-IUCAKERBSA-N
MW244.36 g/mol
LogP0.77
Rot. Bonds5

About (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione

(3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione (PubChem CID 14482358) has the molecular formula C11H20N2O2S and a molecular weight of 244.36 g/mol. Its IUPAC name is (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
PubChem CID14482358
Molecular FormulaC11H20N2O2S
Molecular Weight244.36 g/mol
Exact Mass244.12
IUPAC Name(3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione
SMILESCSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O
InChIInChI=1S/C11H20N2O2S/c1-7(2)6-9-11(15)12-8(4-5-16-3)10(14)13-9/h7-9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1
InChIKeyQXMWYSKIURBMJB-IUCAKERBSA-N
XLogP0.77
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione (CID 14482358) is (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione is CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O.
What is the InChIKey of (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is QXMWYSKIURBMJB-IUCAKERBSA-N. The full InChI is InChI=1S/C11H20N2O2S/c1-7(2)6-9-11(15)12-8(4-5-16-3)10(14)13-9/h7-9H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-,9-/m0/s1.
What are the key properties of (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione?
(3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 244.36 g/mol, XLogP of 0.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S)-3-(2-methylpropyl)-6-(2-methylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 14482358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).