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

C12H19F3N2O2S — CID 116627661

IUPAC3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-7-9(18)16-8(11(2,3)4)10(19)17(7)5-6-20-12(13,14)15/h7-8H,5-6H2,1-4H3,(H,16,18)
InChIKeyVSIHWRKNIIFRMI-UHFFFAOYSA-N
MW312.36 g/mol
LogP2.00
Rot. Bonds3

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

3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (PubChem CID 116627661) has the molecular formula C12H19F3N2O2S and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.

Molecular Properties

Compound Name3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
PubChem CID116627661
Molecular FormulaC12H19F3N2O2S
Molecular Weight312.36 g/mol
Exact Mass312.11
IUPAC Name3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione
SMILESCC1C(=O)NC(C(C)(C)C)C(=O)N1CCSC(F)(F)F
InChIInChI=1S/C12H19F3N2O2S/c1-7-9(18)16-8(11(2,3)4)10(19)17(7)5-6-20-12(13,14)15/h7-8H,5-6H2,1-4H3,(H,16,18)
InChIKeyVSIHWRKNIIFRMI-UHFFFAOYSA-N
XLogP2.00
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The IUPAC name of 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione (CID 116627661) is 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione.
What is the SMILES notation for 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The canonical SMILES for 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is CC1C(=O)NC(C(C)(C)C)C(=O)N1CCSC(F)(F)F.
What is the InChIKey of 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
The InChIKey is VSIHWRKNIIFRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O2S/c1-7-9(18)16-8(11(2,3)4)10(19)17(7)5-6-20-12(13,14)15/h7-8H,5-6H2,1-4H3,(H,16,18).
What are the key properties of 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione?
3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione has a molecular weight of 312.36 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,5-dione is sourced from PubChem (CID 116627661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).