5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

C11H9F5N2O2S2 — CID 166951558

IUPAC5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C11H9F5N2O2S2/c12-22(13,14,15,16)8-3-1-7(2-4-8)6-21-9-5-17-10(19)11(20)18-9/h1-5H,6H2,(H,17,19)(H,18,20)
InChIKeyQEDDZONQESPDIR-UHFFFAOYSA-N
MW360.33 g/mol
LogP4.01
Rot. Bonds4

About 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione

5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951558) has the molecular formula C11H9F5N2O2S2 and a molecular weight of 360.33 g/mol. Its IUPAC name is 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951558
Molecular FormulaC11H9F5N2O2S2
Molecular Weight360.33 g/mol
Exact Mass360.00
IUPAC Name5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C11H9F5N2O2S2/c12-22(13,14,15,16)8-3-1-7(2-4-8)6-21-9-5-17-10(19)11(20)18-9/h1-5H,6H2,(H,17,19)(H,18,20)
InChIKeyQEDDZONQESPDIR-UHFFFAOYSA-N
XLogP4.01
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (CID 166951558) is 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(SCc2ccc(S(F)(F)(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is QEDDZONQESPDIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F5N2O2S2/c12-22(13,14,15,16)8-3-1-7(2-4-8)6-21-9-5-17-10(19)11(20)18-9/h1-5H,6H2,(H,17,19)(H,18,20).
What are the key properties of 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 360.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(pentafluoro-λ6-sulfanyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).