3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile

C12H9N3O2S — CID 166952010

IUPAC3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1
InChIInChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)7-18-10-6-14-11(16)12(17)15-10/h1-4,6H,7H2,(H,14,16)(H,15,17)
InChIKeySXLRQXSTTHPTIM-UHFFFAOYSA-N
MW259.29 g/mol
LogP1.23
Rot. Bonds3

About 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile

3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 166952010) has the molecular formula C12H9N3O2S and a molecular weight of 259.29 g/mol. Its IUPAC name is 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile
PubChem CID166952010
Molecular FormulaC12H9N3O2S
Molecular Weight259.29 g/mol
Exact Mass259.04
IUPAC Name3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1
InChIInChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)7-18-10-6-14-11(16)12(17)15-10/h1-4,6H,7H2,(H,14,16)(H,15,17)
InChIKeySXLRQXSTTHPTIM-UHFFFAOYSA-N
XLogP1.23
TPSA89.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.29
LogP ≤ 51.23
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 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile (CID 166952010) is 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile is N#Cc1cccc(CSc2c[nH]c(=O)c(=O)[nH]2)c1.
What is the InChIKey of 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is SXLRQXSTTHPTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O2S/c13-5-8-2-1-3-9(4-8)7-18-10-6-14-11(16)12(17)15-10/h1-4,6H,7H2,(H,14,16)(H,15,17).
What are the key properties of 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile?
3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 259.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5,6-dioxo-1,4-dihydropyrazin-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 166952010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).