1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one

C19H15FN2O2S — CID 18579468

IUPAC1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one
SMILESCc1ccc(-n2ccnc(SCC(=O)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C19H15FN2O2S/c1-13-7-8-15(11-16(13)20)22-10-9-21-18(19(22)24)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyUBOYEMUFFBYUJX-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.66
Rot. Bonds5

About 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one

1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one (PubChem CID 18579468) has the molecular formula C19H15FN2O2S and a molecular weight of 354.41 g/mol. Its IUPAC name is 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one.

Molecular Properties

Compound Name1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one
PubChem CID18579468
Molecular FormulaC19H15FN2O2S
Molecular Weight354.41 g/mol
Exact Mass354.08
IUPAC Name1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one
SMILESCc1ccc(-n2ccnc(SCC(=O)c3ccccc3)c2=O)cc1F
InChIInChI=1S/C19H15FN2O2S/c1-13-7-8-15(11-16(13)20)22-10-9-21-18(19(22)24)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3
InChIKeyUBOYEMUFFBYUJX-UHFFFAOYSA-N
XLogP3.66
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one?
The IUPAC name of 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one (CID 18579468) is 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one.
What is the SMILES notation for 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one?
The canonical SMILES for 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one is Cc1ccc(-n2ccnc(SCC(=O)c3ccccc3)c2=O)cc1F.
What is the InChIKey of 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one?
The InChIKey is UBOYEMUFFBYUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN2O2S/c1-13-7-8-15(11-16(13)20)22-10-9-21-18(19(22)24)25-12-17(23)14-5-3-2-4-6-14/h2-11H,12H2,1H3.
What are the key properties of 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one?
1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one has a molecular weight of 354.41 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoro-4-methylphenyl)-3-phenacylsulfanylpyrazin-2-one is sourced from PubChem (CID 18579468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).