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

C8H11F3N2O2S — CID 116617523

IUPAC3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
SMILESCC1NCC(=O)N(CCSC(F)(F)F)C1=O
InChIInChI=1S/C8H11F3N2O2S/c1-5-7(15)13(6(14)4-12-5)2-3-16-8(9,10)11/h5,12H,2-4H2,1H3
InChIKeyWMNKOYVUUMFVIE-UHFFFAOYSA-N
MW256.25 g/mol
LogP0.59
Rot. Bonds3

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

3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione (PubChem CID 116617523) has the molecular formula C8H11F3N2O2S and a molecular weight of 256.25 g/mol. Its IUPAC name is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
PubChem CID116617523
Molecular FormulaC8H11F3N2O2S
Molecular Weight256.25 g/mol
Exact Mass256.05
IUPAC Name3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
SMILESCC1NCC(=O)N(CCSC(F)(F)F)C1=O
InChIInChI=1S/C8H11F3N2O2S/c1-5-7(15)13(6(14)4-12-5)2-3-16-8(9,10)11/h5,12H,2-4H2,1H3
InChIKeyWMNKOYVUUMFVIE-UHFFFAOYSA-N
XLogP0.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The IUPAC name of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione (CID 116617523) is 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione.
What is the SMILES notation for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The canonical SMILES for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione is CC1NCC(=O)N(CCSC(F)(F)F)C1=O.
What is the InChIKey of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The InChIKey is WMNKOYVUUMFVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3N2O2S/c1-5-7(15)13(6(14)4-12-5)2-3-16-8(9,10)11/h5,12H,2-4H2,1H3.
What are the key properties of 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione has a molecular weight of 256.25 g/mol, XLogP of 0.59, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione is sourced from PubChem (CID 116617523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).