(3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

C13H16N2O2S2 — CID 170988552

IUPAC(3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
SMILESCS[C@H]1NC(=O)[C@@](Cc2ccccc2)(SC)NC1=O
InChIInChI=1S/C13H16N2O2S2/c1-18-11-10(16)15-13(19-2,12(17)14-11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-,13-/m1/s1
InChIKeyLDOGKHFLRYUENB-DGCLKSJQSA-N
MW296.42 g/mol
LogP1.22
Rot. Bonds4

About (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

(3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (PubChem CID 170988552) has the molecular formula C13H16N2O2S2 and a molecular weight of 296.42 g/mol. Its IUPAC name is (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione.

Molecular Properties

Compound Name(3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
PubChem CID170988552
Molecular FormulaC13H16N2O2S2
Molecular Weight296.42 g/mol
Exact Mass296.07
IUPAC Name(3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
SMILESCS[C@H]1NC(=O)[C@@](Cc2ccccc2)(SC)NC1=O
InChIInChI=1S/C13H16N2O2S2/c1-18-11-10(16)15-13(19-2,12(17)14-11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-,13-/m1/s1
InChIKeyLDOGKHFLRYUENB-DGCLKSJQSA-N
XLogP1.22
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.42
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The IUPAC name of (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (CID 170988552) is (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione.
What is the SMILES notation for (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The canonical SMILES for (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione is CS[C@H]1NC(=O)[C@@](Cc2ccccc2)(SC)NC1=O.
What is the InChIKey of (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The InChIKey is LDOGKHFLRYUENB-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H16N2O2S2/c1-18-11-10(16)15-13(19-2,12(17)14-11)8-9-6-4-3-5-7-9/h3-7,11H,8H2,1-2H3,(H,14,17)(H,15,16)/t11-,13-/m1/s1.
What are the key properties of (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
(3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione has a molecular weight of 296.42 g/mol, XLogP of 1.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-benzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione is sourced from PubChem (CID 170988552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).