5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

C11H8F2N2O2S — CID 166951841

IUPAC5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C11H8F2N2O2S/c12-7-2-1-6(3-8(7)13)5-18-9-4-14-10(16)11(17)15-9/h1-4H,5H2,(H,14,16)(H,15,17)
InChIKeyKPRAMHHLPBANNK-UHFFFAOYSA-N
MW270.26 g/mol
LogP1.63
Rot. Bonds3

About 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951841) has the molecular formula C11H8F2N2O2S and a molecular weight of 270.26 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951841
Molecular FormulaC11H8F2N2O2S
Molecular Weight270.26 g/mol
Exact Mass270.03
IUPAC Name5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(F)c(F)c2)[nH]c1=O
InChIInChI=1S/C11H8F2N2O2S/c12-7-2-1-6(3-8(7)13)5-18-9-4-14-10(16)11(17)15-9/h1-4H,5H2,(H,14,16)(H,15,17)
InChIKeyKPRAMHHLPBANNK-UHFFFAOYSA-N
XLogP1.63
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (CID 166951841) is 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(SCc2ccc(F)c(F)c2)[nH]c1=O.
What is the InChIKey of 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is KPRAMHHLPBANNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2N2O2S/c12-7-2-1-6(3-8(7)13)5-18-9-4-14-10(16)11(17)15-9/h1-4H,5H2,(H,14,16)(H,15,17).
What are the key properties of 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 270.26 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).