3-(bromomethyl)-1,2-benzothiazole

C8H6BrNS — CID 10609370

IUPAC3-(bromomethyl)-1,2-benzothiazole
SMILESBrCc1nsc2ccccc12
InChIInChI=1S/C8H6BrNS/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
InChIKeySJQDCNIUVMYRBH-UHFFFAOYSA-N
MW228.11 g/mol
LogP3.19
Rot. Bonds1

About 3-(bromomethyl)-1,2-benzothiazole

3-(bromomethyl)-1,2-benzothiazole (PubChem CID 10609370) has the molecular formula C8H6BrNS and a molecular weight of 228.11 g/mol. Its IUPAC name is 3-(bromomethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(bromomethyl)-1,2-benzothiazole
PubChem CID10609370
Molecular FormulaC8H6BrNS
Molecular Weight228.11 g/mol
Exact Mass226.94
IUPAC Name3-(bromomethyl)-1,2-benzothiazole
SMILESBrCc1nsc2ccccc12
InChIInChI=1S/C8H6BrNS/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2
InChIKeySJQDCNIUVMYRBH-UHFFFAOYSA-N
XLogP3.19
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.11
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(bromomethyl)-1,2-benzothiazole?
The IUPAC name of 3-(bromomethyl)-1,2-benzothiazole (CID 10609370) is 3-(bromomethyl)-1,2-benzothiazole.
What is the SMILES notation for 3-(bromomethyl)-1,2-benzothiazole?
The canonical SMILES for 3-(bromomethyl)-1,2-benzothiazole is BrCc1nsc2ccccc12.
What is the InChIKey of 3-(bromomethyl)-1,2-benzothiazole?
The InChIKey is SJQDCNIUVMYRBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNS/c9-5-7-6-3-1-2-4-8(6)11-10-7/h1-4H,5H2.
What are the key properties of 3-(bromomethyl)-1,2-benzothiazole?
3-(bromomethyl)-1,2-benzothiazole has a molecular weight of 228.11 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(bromomethyl)-1,2-benzothiazole is sourced from PubChem (CID 10609370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).