5-(1-bromoethyl)-2,1,3-benzothiadiazole

C8H7BrN2S — CID 119087550

IUPAC5-(1-bromoethyl)-2,1,3-benzothiadiazole
SMILESCC(Br)c1ccc2nsnc2c1
InChIInChI=1S/C8H7BrN2S/c1-5(9)6-2-3-7-8(4-6)11-12-10-7/h2-5H,1H3
InChIKeyKLTGUEOTZPAQOJ-UHFFFAOYSA-N
MW243.13 g/mol
LogP3.15
Rot. Bonds1

About 5-(1-bromoethyl)-2,1,3-benzothiadiazole

5-(1-bromoethyl)-2,1,3-benzothiadiazole (PubChem CID 119087550) has the molecular formula C8H7BrN2S and a molecular weight of 243.13 g/mol. Its IUPAC name is 5-(1-bromoethyl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5-(1-bromoethyl)-2,1,3-benzothiadiazole
PubChem CID119087550
Molecular FormulaC8H7BrN2S
Molecular Weight243.13 g/mol
Exact Mass241.95
IUPAC Name5-(1-bromoethyl)-2,1,3-benzothiadiazole
SMILESCC(Br)c1ccc2nsnc2c1
InChIInChI=1S/C8H7BrN2S/c1-5(9)6-2-3-7-8(4-6)11-12-10-7/h2-5H,1H3
InChIKeyKLTGUEOTZPAQOJ-UHFFFAOYSA-N
XLogP3.15
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.13
LogP ≤ 53.15
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 5-(1-bromoethyl)-2,1,3-benzothiadiazole?
The IUPAC name of 5-(1-bromoethyl)-2,1,3-benzothiadiazole (CID 119087550) is 5-(1-bromoethyl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5-(1-bromoethyl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5-(1-bromoethyl)-2,1,3-benzothiadiazole is CC(Br)c1ccc2nsnc2c1.
What is the InChIKey of 5-(1-bromoethyl)-2,1,3-benzothiadiazole?
The InChIKey is KLTGUEOTZPAQOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2S/c1-5(9)6-2-3-7-8(4-6)11-12-10-7/h2-5H,1H3.
What are the key properties of 5-(1-bromoethyl)-2,1,3-benzothiadiazole?
5-(1-bromoethyl)-2,1,3-benzothiadiazole has a molecular weight of 243.13 g/mol, XLogP of 3.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromoethyl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 119087550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).