1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one

C18H13FN2O2S — CID 16824592

IUPAC1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one
SMILESO=C(CSc1nccn(-c2cccc(F)c2)c1=O)c1ccccc1
InChIInChI=1S/C18H13FN2O2S/c19-14-7-4-8-15(11-14)21-10-9-20-17(18(21)23)24-12-16(22)13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyFRUOJSICDATQIC-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.35
Rot. Bonds5

About 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one

1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one (PubChem CID 16824592) has the molecular formula C18H13FN2O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one
PubChem CID16824592
Molecular FormulaC18H13FN2O2S
Molecular Weight340.38 g/mol
Exact Mass340.07
IUPAC Name1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one
SMILESO=C(CSc1nccn(-c2cccc(F)c2)c1=O)c1ccccc1
InChIInChI=1S/C18H13FN2O2S/c19-14-7-4-8-15(11-14)21-10-9-20-17(18(21)23)24-12-16(22)13-5-2-1-3-6-13/h1-11H,12H2
InChIKeyFRUOJSICDATQIC-UHFFFAOYSA-N
XLogP3.35
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one?
The IUPAC name of 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one (CID 16824592) is 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one is O=C(CSc1nccn(-c2cccc(F)c2)c1=O)c1ccccc1.
What is the InChIKey of 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one?
The InChIKey is FRUOJSICDATQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O2S/c19-14-7-4-8-15(11-14)21-10-9-20-17(18(21)23)24-12-16(22)13-5-2-1-3-6-13/h1-11H,12H2.
What are the key properties of 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one?
1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one has a molecular weight of 340.38 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-phenacylsulfanylpyrazin-2-one is sourced from PubChem (CID 16824592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).