3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one

C17H12ClFN2OS — CID 16824560

IUPAC3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one
SMILESO=c1c(SCc2ccc(Cl)cc2)nccn1-c1ccc(F)cc1
InChIInChI=1S/C17H12ClFN2OS/c18-13-3-1-12(2-4-13)11-23-16-17(22)21(10-9-20-16)15-7-5-14(19)6-8-15/h1-10H,11H2
InChIKeyCWXWIXYPZQNHAU-UHFFFAOYSA-N
MW346.81 g/mol
LogP4.32
Rot. Bonds4

About 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one

3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one (PubChem CID 16824560) has the molecular formula C17H12ClFN2OS and a molecular weight of 346.81 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one
PubChem CID16824560
Molecular FormulaC17H12ClFN2OS
Molecular Weight346.81 g/mol
Exact Mass346.03
IUPAC Name3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one
SMILESO=c1c(SCc2ccc(Cl)cc2)nccn1-c1ccc(F)cc1
InChIInChI=1S/C17H12ClFN2OS/c18-13-3-1-12(2-4-13)11-23-16-17(22)21(10-9-20-16)15-7-5-14(19)6-8-15/h1-10H,11H2
InChIKeyCWXWIXYPZQNHAU-UHFFFAOYSA-N
XLogP4.32
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one (CID 16824560) is 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one is O=c1c(SCc2ccc(Cl)cc2)nccn1-c1ccc(F)cc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one?
The InChIKey is CWXWIXYPZQNHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClFN2OS/c18-13-3-1-12(2-4-13)11-23-16-17(22)21(10-9-20-16)15-7-5-14(19)6-8-15/h1-10H,11H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one?
3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one has a molecular weight of 346.81 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)pyrazin-2-one is sourced from PubChem (CID 16824560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).