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

C12H9F3N2O3S — CID 66083933

IUPAC4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc(SC(F)(F)F)cc2)CC(=O)N1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)21-8-3-1-7(2-4-8)11(20)17-5-9(18)16-10(19)6-17/h1-4H,5-6H2,(H,16,18,19)
InChIKeyZUSFHAHXONOIIO-UHFFFAOYSA-N
MW318.28 g/mol
LogP1.40
Rot. Bonds2

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

4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione (PubChem CID 66083933) has the molecular formula C12H9F3N2O3S and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione.

Molecular Properties

Compound Name4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
PubChem CID66083933
Molecular FormulaC12H9F3N2O3S
Molecular Weight318.28 g/mol
Exact Mass318.03
IUPAC Name4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione
SMILESO=C1CN(C(=O)c2ccc(SC(F)(F)F)cc2)CC(=O)N1
InChIInChI=1S/C12H9F3N2O3S/c13-12(14,15)21-8-3-1-7(2-4-8)11(20)17-5-9(18)16-10(19)6-17/h1-4H,5-6H2,(H,16,18,19)
InChIKeyZUSFHAHXONOIIO-UHFFFAOYSA-N
XLogP1.40
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 51.40
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-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione?
The IUPAC name of 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione (CID 66083933) is 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione.
What is the SMILES notation for 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione?
The canonical SMILES for 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione is O=C1CN(C(=O)c2ccc(SC(F)(F)F)cc2)CC(=O)N1.
What is the InChIKey of 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione?
The InChIKey is ZUSFHAHXONOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O3S/c13-12(14,15)21-8-3-1-7(2-4-8)11(20)17-5-9(18)16-10(19)6-17/h1-4H,5-6H2,(H,16,18,19).
What are the key properties of 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione?
4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione has a molecular weight of 318.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(trifluoromethylsulfanyl)benzoyl]piperazine-2,6-dione is sourced from PubChem (CID 66083933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).