6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C11H17F3N2O2S — CID 116627700

IUPAC6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1CCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O2S/c1-10(2,3)8-9(18)15-6-7(17)16(8)4-5-19-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,18)
InChIKeyVPMCVLYKIRARKG-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.61
Rot. Bonds3

About 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627700) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627700
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC Name6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC(C)(C)C1C(=O)NCC(=O)N1CCSC(F)(F)F
InChIInChI=1S/C11H17F3N2O2S/c1-10(2,3)8-9(18)15-6-7(17)16(8)4-5-19-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,18)
InChIKeyVPMCVLYKIRARKG-UHFFFAOYSA-N
XLogP1.61
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627700) is 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CC(C)(C)C1C(=O)NCC(=O)N1CCSC(F)(F)F.
What is the InChIKey of 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is VPMCVLYKIRARKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c1-10(2,3)8-9(18)15-6-7(17)16(8)4-5-19-11(12,13)14/h8H,4-6H2,1-3H3,(H,15,18).
What are the key properties of 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 298.33 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).