4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole

C8H6Br2N2O2S2Se — CID 170900935

IUPAC4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole
SMILESCS(=O)c1c(S(C)=O)c(Br)c2n[se]nc2c1Br
InChIInChI=1S/C8H6Br2N2O2S2Se/c1-15(13)7-3(9)5-6(12-17-11-5)4(10)8(7)16(2)14/h1-2H3
InChIKeyOHTKBSJESUEFDY-UHFFFAOYSA-N
MW465.05 g/mol
LogP1.69
Rot. Bonds2

About 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole

4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole (PubChem CID 170900935) has the molecular formula C8H6Br2N2O2S2Se and a molecular weight of 465.05 g/mol. Its IUPAC name is 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole
PubChem CID170900935
Molecular FormulaC8H6Br2N2O2S2Se
Molecular Weight465.05 g/mol
Exact Mass463.74
IUPAC Name4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole
SMILESCS(=O)c1c(S(C)=O)c(Br)c2n[se]nc2c1Br
InChIInChI=1S/C8H6Br2N2O2S2Se/c1-15(13)7-3(9)5-6(12-17-11-5)4(10)8(7)16(2)14/h1-2H3
InChIKeyOHTKBSJESUEFDY-UHFFFAOYSA-N
XLogP1.69
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.05
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole?
The IUPAC name of 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole (CID 170900935) is 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole.
What is the SMILES notation for 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole?
The canonical SMILES for 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole is CS(=O)c1c(S(C)=O)c(Br)c2n[se]nc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole?
The InChIKey is OHTKBSJESUEFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2N2O2S2Se/c1-15(13)7-3(9)5-6(12-17-11-5)4(10)8(7)16(2)14/h1-2H3.
What are the key properties of 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole?
4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole has a molecular weight of 465.05 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-bis(methylsulfinyl)-2,1,3-benzoselenadiazole is sourced from PubChem (CID 170900935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).