2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one

C8H7NO3SSe — CID 10923818

IUPAC2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one
SMILESCN1C(=O)[Se]c2ccccc2S1(=O)=O
InChIInChI=1S/C8H7NO3SSe/c1-9-8(10)14-7-5-3-2-4-6(7)13(9,11)12/h2-5H,1H3
InChIKeyCXUGFFNZWAJPER-UHFFFAOYSA-N
MW276.17 g/mol
LogP-0.23
Rot. Bonds

About 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one

2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one (PubChem CID 10923818) has the molecular formula C8H7NO3SSe and a molecular weight of 276.17 g/mol. Its IUPAC name is 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one.

Molecular Properties

Compound Name2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one
PubChem CID10923818
Molecular FormulaC8H7NO3SSe
Molecular Weight276.17 g/mol
Exact Mass276.93
IUPAC Name2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one
SMILESCN1C(=O)[Se]c2ccccc2S1(=O)=O
InChIInChI=1S/C8H7NO3SSe/c1-9-8(10)14-7-5-3-2-4-6(7)13(9,11)12/h2-5H,1H3
InChIKeyCXUGFFNZWAJPER-UHFFFAOYSA-N
XLogP-0.23
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one?
The IUPAC name of 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one (CID 10923818) is 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one.
What is the SMILES notation for 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one?
The canonical SMILES for 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one is CN1C(=O)[Se]c2ccccc2S1(=O)=O.
What is the InChIKey of 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one?
The InChIKey is CXUGFFNZWAJPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3SSe/c1-9-8(10)14-7-5-3-2-4-6(7)13(9,11)12/h2-5H,1H3.
What are the key properties of 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one?
2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one has a molecular weight of 276.17 g/mol, XLogP of -0.23, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,1-dioxo-1λ6,4,2-benzothiaselenazin-3-one is sourced from PubChem (CID 10923818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).