4-bromo-2,1,3-benzothiadiazole

C6H3BrN2S — CID 736492

IUPAC4-bromo-2,1,3-benzothiadiazole
SMILESBrc1cccc2nsnc12
InChIInChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKeyKYKBVPGDKGABHY-UHFFFAOYSA-N
MW215.08 g/mol
LogP2.45
Rot. Bonds

About 4-bromo-2,1,3-benzothiadiazole

4-bromo-2,1,3-benzothiadiazole (PubChem CID 736492) has the molecular formula C6H3BrN2S and a molecular weight of 215.08 g/mol. Its IUPAC name is 4-bromo-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-bromo-2,1,3-benzothiadiazole
PubChem CID736492
Molecular FormulaC6H3BrN2S
Molecular Weight215.08 g/mol
Exact Mass213.92
IUPAC Name4-bromo-2,1,3-benzothiadiazole
SMILESBrc1cccc2nsnc12
InChIInChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H
InChIKeyKYKBVPGDKGABHY-UHFFFAOYSA-N
XLogP2.45
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.08
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,1,3-Benzothiadiazole
CID 67502
5-Bromo-2,1,3-benzothiadiazol-6-amine
CID 3096032
5-Bromo-1H-benzotriazole
CID 6400965
7-bromo-1H-1,2,3-benzotriazole
CID 21707869
5-Fluorobenzo-2,1,3-thiadiazole
CID 2737263
4-Bromo-2,1,3-benzoxadiazole
CID 607823
4,7-Dibromo-2,1,3-benzothiadiazole
CID 626361
4,7-Dibromo-2,1,3-benzoselenadiazole
CID 631165
4,6-Dibromo-2,1,3-benzoxadiazole
CID 15209513
5,7-Dibromo-2,1,3-benzothiadiazol-4-amine
CID 768456
5-Bromo-benzo[2,1,3]thiadiazole
CID 2776295
5-Bromo-2,1,3-benzoxadiazole
CID 2776298

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,1,3-benzothiadiazole?
The IUPAC name of 4-bromo-2,1,3-benzothiadiazole (CID 736492) is 4-bromo-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-bromo-2,1,3-benzothiadiazole?
The canonical SMILES for 4-bromo-2,1,3-benzothiadiazole is Brc1cccc2nsnc12.
What is the InChIKey of 4-bromo-2,1,3-benzothiadiazole?
The InChIKey is KYKBVPGDKGABHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrN2S/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H.
What are the key properties of 4-bromo-2,1,3-benzothiadiazole?
4-bromo-2,1,3-benzothiadiazole has a molecular weight of 215.08 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,1,3-benzothiadiazole is sourced from PubChem (CID 736492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).