4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile

C12H8FN3O2S — CID 166951547

IUPAC4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIInChI=1S/C12H8FN3O2S/c13-9-3-7(1-2-8(9)4-14)6-19-10-5-15-11(17)12(18)16-10/h1-3,5H,6H2,(H,15,17)(H,16,18)
InChIKeyPGQAFJGPUORZGF-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.37
Rot. Bonds3

About 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile

4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 166951547) has the molecular formula C12H8FN3O2S and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID166951547
Molecular FormulaC12H8FN3O2S
Molecular Weight277.28 g/mol
Exact Mass277.03
IUPAC Name4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1F
InChIInChI=1S/C12H8FN3O2S/c13-9-3-7(1-2-8(9)4-14)6-19-10-5-15-11(17)12(18)16-10/h1-3,5H,6H2,(H,15,17)(H,16,18)
InChIKeyPGQAFJGPUORZGF-UHFFFAOYSA-N
XLogP1.37
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile (CID 166951547) is 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1ccc(CSc2c[nH]c(=O)c(=O)[nH]2)cc1F.
What is the InChIKey of 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is PGQAFJGPUORZGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8FN3O2S/c13-9-3-7(1-2-8(9)4-14)6-19-10-5-15-11(17)12(18)16-10/h1-3,5H,6H2,(H,15,17)(H,16,18).
What are the key properties of 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile?
4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 277.28 g/mol, XLogP of 1.37, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 166951547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).