4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione

C7H9F3N2O2S — CID 104891394

IUPAC4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
SMILESO=C1CN(CCSC(F)(F)F)CC(=O)N1
InChIInChI=1S/C7H9F3N2O2S/c8-7(9,10)15-2-1-12-3-5(13)11-6(14)4-12/h1-4H2,(H,11,13,14)
InChIKeyMDDKXNVANVZRDY-UHFFFAOYSA-N
MW242.22 g/mol
LogP0.20
Rot. Bonds3

About 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione

4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione (PubChem CID 104891394) has the molecular formula C7H9F3N2O2S and a molecular weight of 242.22 g/mol. Its IUPAC name is 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
PubChem CID104891394
Molecular FormulaC7H9F3N2O2S
Molecular Weight242.22 g/mol
Exact Mass242.03
IUPAC Name4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione
SMILESO=C1CN(CCSC(F)(F)F)CC(=O)N1
InChIInChI=1S/C7H9F3N2O2S/c8-7(9,10)15-2-1-12-3-5(13)11-6(14)4-12/h1-4H2,(H,11,13,14)
InChIKeyMDDKXNVANVZRDY-UHFFFAOYSA-N
XLogP0.20
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.20
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 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The IUPAC name of 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione (CID 104891394) is 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The canonical SMILES for 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione is O=C1CN(CCSC(F)(F)F)CC(=O)N1.
What is the InChIKey of 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
The InChIKey is MDDKXNVANVZRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3N2O2S/c8-7(9,10)15-2-1-12-3-5(13)11-6(14)4-12/h1-4H2,(H,11,13,14).
What are the key properties of 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione?
4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione has a molecular weight of 242.22 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(trifluoromethylsulfanyl)ethyl]piperazine-2,6-dione is sourced from PubChem (CID 104891394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).