6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

C13H21F3N2O2S — CID 116627655

IUPAC6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)(C)C)N(CCSC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O2S/c1-5-8-11(20)18(6-7-21-13(14,15)16)9(10(19)17-8)12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyTWXGSEVSAZHMAQ-UHFFFAOYSA-N
MW326.38 g/mol
LogP2.39
Rot. Bonds4

About 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione

6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627655) has the molecular formula C13H21F3N2O2S and a molecular weight of 326.38 g/mol. Its IUPAC name is 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627655
Molecular FormulaC13H21F3N2O2S
Molecular Weight326.38 g/mol
Exact Mass326.13
IUPAC Name6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCCC1NC(=O)C(C(C)(C)C)N(CCSC(F)(F)F)C1=O
InChIInChI=1S/C13H21F3N2O2S/c1-5-8-11(20)18(6-7-21-13(14,15)16)9(10(19)17-8)12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,19)
InChIKeyTWXGSEVSAZHMAQ-UHFFFAOYSA-N
XLogP2.39
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627655) is 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CCC1NC(=O)C(C(C)(C)C)N(CCSC(F)(F)F)C1=O.
What is the InChIKey of 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is TWXGSEVSAZHMAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O2S/c1-5-8-11(20)18(6-7-21-13(14,15)16)9(10(19)17-8)12(2,3)4/h8-9H,5-7H2,1-4H3,(H,17,19).
What are the key properties of 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 326.38 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-3-ethyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).