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

C12H9F3N2O2S — CID 166951504

IUPAC5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)8-3-1-7(2-4-8)6-20-9-5-16-10(18)11(19)17-9/h1-5H,6H2,(H,16,18)(H,17,19)
InChIKeyBTINPDGDZASLQP-UHFFFAOYSA-N
MW302.28 g/mol
LogP2.37
Rot. Bonds3

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

5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (PubChem CID 166951504) has the molecular formula C12H9F3N2O2S and a molecular weight of 302.28 g/mol. Its IUPAC name is 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.

Molecular Properties

Compound Name5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
PubChem CID166951504
Molecular FormulaC12H9F3N2O2S
Molecular Weight302.28 g/mol
Exact Mass302.03
IUPAC Name5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione
SMILESO=c1[nH]cc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O
InChIInChI=1S/C12H9F3N2O2S/c13-12(14,15)8-3-1-7(2-4-8)6-20-9-5-16-10(18)11(19)17-9/h1-5H,6H2,(H,16,18)(H,17,19)
InChIKeyBTINPDGDZASLQP-UHFFFAOYSA-N
XLogP2.37
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.28
LogP ≤ 52.37
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-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The IUPAC name of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione (CID 166951504) is 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione.
What is the SMILES notation for 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The canonical SMILES for 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is O=c1[nH]cc(SCc2ccc(C(F)(F)F)cc2)[nH]c1=O.
What is the InChIKey of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
The InChIKey is BTINPDGDZASLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F3N2O2S/c13-12(14,15)8-3-1-7(2-4-8)6-20-9-5-16-10(18)11(19)17-9/h1-5H,6H2,(H,16,18)(H,17,19).
What are the key properties of 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione?
5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione has a molecular weight of 302.28 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,4-dihydropyrazine-2,3-dione is sourced from PubChem (CID 166951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).