3-(1,1-dibromoethyl)-1,2-benzothiazole

C9H7Br2NS — CID 54123248

IUPAC3-(1,1-dibromoethyl)-1,2-benzothiazole
SMILESCC(Br)(Br)c1nsc2ccccc12
InChIInChI=1S/C9H7Br2NS/c1-9(10,11)8-6-4-2-3-5-7(6)13-12-8/h2-5H,1H3
InChIKeyNPEPAWVAEGJNJR-UHFFFAOYSA-N
MW321.04 g/mol
LogP4.26
Rot. Bonds1

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

3-(1,1-dibromoethyl)-1,2-benzothiazole (PubChem CID 54123248) has the molecular formula C9H7Br2NS and a molecular weight of 321.04 g/mol. Its IUPAC name is 3-(1,1-dibromoethyl)-1,2-benzothiazole.

Molecular Properties

Compound Name3-(1,1-dibromoethyl)-1,2-benzothiazole
PubChem CID54123248
Molecular FormulaC9H7Br2NS
Molecular Weight321.04 g/mol
Exact Mass318.87
IUPAC Name3-(1,1-dibromoethyl)-1,2-benzothiazole
SMILESCC(Br)(Br)c1nsc2ccccc12
InChIInChI=1S/C9H7Br2NS/c1-9(10,11)8-6-4-2-3-5-7(6)13-12-8/h2-5H,1H3
InChIKeyNPEPAWVAEGJNJR-UHFFFAOYSA-N
XLogP4.26
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.04
LogP ≤ 54.26
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-(1,1-dibromoethyl)-1,2-benzothiazole?
The IUPAC name of 3-(1,1-dibromoethyl)-1,2-benzothiazole (CID 54123248) is 3-(1,1-dibromoethyl)-1,2-benzothiazole.
What is the SMILES notation for 3-(1,1-dibromoethyl)-1,2-benzothiazole?
The canonical SMILES for 3-(1,1-dibromoethyl)-1,2-benzothiazole is CC(Br)(Br)c1nsc2ccccc12.
What is the InChIKey of 3-(1,1-dibromoethyl)-1,2-benzothiazole?
The InChIKey is NPEPAWVAEGJNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NS/c1-9(10,11)8-6-4-2-3-5-7(6)13-12-8/h2-5H,1H3.
What are the key properties of 3-(1,1-dibromoethyl)-1,2-benzothiazole?
3-(1,1-dibromoethyl)-1,2-benzothiazole has a molecular weight of 321.04 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dibromoethyl)-1,2-benzothiazole is sourced from PubChem (CID 54123248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).