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

C12H10F2N2O2S — CID 166951519

IUPAC5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(C(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18)
InChIKeyBYWGQPADKNIGAJ-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.29
Rot. Bonds4

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

5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951519) has the molecular formula C12H10F2N2O2S and a molecular weight of 284.29 g/mol. Its IUPAC name is 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951519
Molecular FormulaC12H10F2N2O2S
Molecular Weight284.29 g/mol
Exact Mass284.04
IUPAC Name5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(C(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18)
InChIKeyBYWGQPADKNIGAJ-UHFFFAOYSA-N
XLogP2.29
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.29
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-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (CID 166951519) is 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(SCc2ccc(C(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is BYWGQPADKNIGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O2S/c13-10(14)8-3-1-7(2-4-8)6-19-9-5-15-11(17)12(18)16-9/h1-5,10H,6H2,(H,15,17)(H,16,18).
What are the key properties of 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 284.29 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(difluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).