6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione

C14H18N2O2S — CID 79224358

IUPAC6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
SMILESCC1(C)C(=O)NCC(=O)N1CCSc1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-14(2)13(18)15-10-12(17)16(14)8-9-19-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,18)
InChIKeyZOFVJLFBLAUKAV-UHFFFAOYSA-N
MW278.38 g/mol
LogP1.52
Rot. Bonds4

About 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione

6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione (PubChem CID 79224358) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione.

Molecular Properties

Compound Name6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
PubChem CID79224358
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Name6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione
SMILESCC1(C)C(=O)NCC(=O)N1CCSc1ccccc1
InChIInChI=1S/C14H18N2O2S/c1-14(2)13(18)15-10-12(17)16(14)8-9-19-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,18)
InChIKeyZOFVJLFBLAUKAV-UHFFFAOYSA-N
XLogP1.52
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
The IUPAC name of 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione (CID 79224358) is 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione.
What is the SMILES notation for 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
The canonical SMILES for 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione is CC1(C)C(=O)NCC(=O)N1CCSc1ccccc1.
What is the InChIKey of 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
The InChIKey is ZOFVJLFBLAUKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-14(2)13(18)15-10-12(17)16(14)8-9-19-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,15,18).
What are the key properties of 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione?
6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione has a molecular weight of 278.38 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-1-(2-phenylsulfanylethyl)piperazine-2,5-dione is sourced from PubChem (CID 79224358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).