4-(bromomethyl)-2,1,3-benzothiadiazole

C7H5BrN2S — CID 2776286

IUPAC4-(bromomethyl)-2,1,3-benzothiadiazole
SMILESBrCc1cccc2nsnc12
InChIInChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
InChIKeyQKHNCECWIKLSSV-UHFFFAOYSA-N
MW229.10 g/mol
LogP2.59
Rot. Bonds1

About 4-(bromomethyl)-2,1,3-benzothiadiazole

4-(bromomethyl)-2,1,3-benzothiadiazole (PubChem CID 2776286) has the molecular formula C7H5BrN2S and a molecular weight of 229.10 g/mol. Its IUPAC name is 4-(bromomethyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name4-(bromomethyl)-2,1,3-benzothiadiazole
PubChem CID2776286
Molecular FormulaC7H5BrN2S
Molecular Weight229.10 g/mol
Exact Mass227.94
IUPAC Name4-(bromomethyl)-2,1,3-benzothiadiazole
SMILESBrCc1cccc2nsnc12
InChIInChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2
InChIKeyQKHNCECWIKLSSV-UHFFFAOYSA-N
XLogP2.59
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.10
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-2,1,3-benzothiadiazole?
The IUPAC name of 4-(bromomethyl)-2,1,3-benzothiadiazole (CID 2776286) is 4-(bromomethyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 4-(bromomethyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 4-(bromomethyl)-2,1,3-benzothiadiazole is BrCc1cccc2nsnc12.
What is the InChIKey of 4-(bromomethyl)-2,1,3-benzothiadiazole?
The InChIKey is QKHNCECWIKLSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrN2S/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H,4H2.
What are the key properties of 4-(bromomethyl)-2,1,3-benzothiadiazole?
4-(bromomethyl)-2,1,3-benzothiadiazole has a molecular weight of 229.10 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 2776286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).