2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide

C16H14N2O3S — CID 134117212

IUPAC2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
SMILESCc1c(CS(=O)c2ccccc2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C16H14N2O3S/c1-12-16(11-22(21)13-7-3-2-4-8-13)18(20)15-10-6-5-9-14(15)17(12)19/h2-10H,11H2,1H3
InChIKeyAVJHSLUAVIBLHA-UHFFFAOYSA-N
MW314.37 g/mol
LogP2.52
Rot. Bonds3

About 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide

2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide (PubChem CID 134117212) has the molecular formula C16H14N2O3S and a molecular weight of 314.37 g/mol. Its IUPAC name is 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide.

Molecular Properties

Compound Name2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
PubChem CID134117212
Molecular FormulaC16H14N2O3S
Molecular Weight314.37 g/mol
Exact Mass314.07
IUPAC Name2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide
SMILESCc1c(CS(=O)c2ccccc2)[n+](=O)c2ccccc2n1[O-]
InChIInChI=1S/C16H14N2O3S/c1-12-16(11-22(21)13-7-3-2-4-8-13)18(20)15-10-6-5-9-14(15)17(12)19/h2-10H,11H2,1H3
InChIKeyAVJHSLUAVIBLHA-UHFFFAOYSA-N
XLogP2.52
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
The IUPAC name of 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide (CID 134117212) is 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide.
What is the SMILES notation for 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
The canonical SMILES for 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide is Cc1c(CS(=O)c2ccccc2)[n+](=O)c2ccccc2n1[O-].
What is the InChIKey of 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
The InChIKey is AVJHSLUAVIBLHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S/c1-12-16(11-22(21)13-7-3-2-4-8-13)18(20)15-10-6-5-9-14(15)17(12)19/h2-10H,11H2,1H3.
What are the key properties of 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide?
2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide has a molecular weight of 314.37 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfinylmethyl)-3-methyl-4-oxidoquinoxalin-1-ium 1-oxide is sourced from PubChem (CID 134117212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).