3-(2-bromoethyl)-1,3-benzothiazol-3-ium

C9H9BrNS+ — CID 10406821

IUPAC3-(2-bromoethyl)-1,3-benzothiazol-3-ium
SMILESBrCC[n+]1csc2ccccc21
InChIInChI=1S/C9H9BrNS/c10-5-6-11-7-12-9-4-2-1-3-8(9)11/h1-4,7H,5-6H2/q+1
InChIKeyNCRDHYKWMOEWFY-UHFFFAOYSA-N
MW243.15 g/mol
LogP2.58
Rot. Bonds2

About 3-(2-bromoethyl)-1,3-benzothiazol-3-ium

3-(2-bromoethyl)-1,3-benzothiazol-3-ium (PubChem CID 10406821) has the molecular formula C9H9BrNS+ and a molecular weight of 243.15 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1,3-benzothiazol-3-ium.

Molecular Properties

Compound Name3-(2-bromoethyl)-1,3-benzothiazol-3-ium
PubChem CID10406821
Molecular FormulaC9H9BrNS+
Molecular Weight243.15 g/mol
Exact Mass241.96
IUPAC Name3-(2-bromoethyl)-1,3-benzothiazol-3-ium
SMILESBrCC[n+]1csc2ccccc21
InChIInChI=1S/C9H9BrNS/c10-5-6-11-7-12-9-4-2-1-3-8(9)11/h1-4,7H,5-6H2/q+1
InChIKeyNCRDHYKWMOEWFY-UHFFFAOYSA-N
XLogP2.58
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.15
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

bis(3-propyl-1,3-benzothiazol-3-ium);dibromide;dihydrate
CID 139150493
3-nonyl-1,3-benzothiazol-3-ium
CID 72734630
3-heptyl-1,3-benzothiazol-3-ium iodide
CID 67728980
4-(1,3-benzothiazol-3-ium-3-yl)butane-1-sulfonic acid
CID 5172034
3-[(E)-3-phenylprop-2-enyl]-1,3-benzothiazol-3-ium
CID 118204465
3-(2-methylpropyl)-1,3-benzothiazol-3-ium iodide
CID 6453914
3-[[3-(1,3-benzothiazol-3-ium-3-ylmethyl)phenyl]methyl]-1,3-benzothiazol-3-ium;dibromide;hydrochloride
CID 51056952
3-propyl-1,3-benzothiazol-3-ium;trifluoromethanesulfonate
CID 155045904
(NZ)-N-[2-(1,3-benzothiazol-3-ium-3-yl)-1-phenylethylidene]hydroxylamine
CID 5478158
3-[(3-methylimidazol-3-ium-1-yl)methyl]-1,3-benzothiazol-3-ium
CID 177422665
iodanium 3-methyl-1,3-benzothiazol-3-ium
CID 172825458
2-(1,3-benzothiazol-3-ium-3-yl)-N-propylacetamide
CID 2842813

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1,3-benzothiazol-3-ium?
The IUPAC name of 3-(2-bromoethyl)-1,3-benzothiazol-3-ium (CID 10406821) is 3-(2-bromoethyl)-1,3-benzothiazol-3-ium.
What is the SMILES notation for 3-(2-bromoethyl)-1,3-benzothiazol-3-ium?
The canonical SMILES for 3-(2-bromoethyl)-1,3-benzothiazol-3-ium is BrCC[n+]1csc2ccccc21.
What is the InChIKey of 3-(2-bromoethyl)-1,3-benzothiazol-3-ium?
The InChIKey is NCRDHYKWMOEWFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrNS/c10-5-6-11-7-12-9-4-2-1-3-8(9)11/h1-4,7H,5-6H2/q+1.
What are the key properties of 3-(2-bromoethyl)-1,3-benzothiazol-3-ium?
3-(2-bromoethyl)-1,3-benzothiazol-3-ium has a molecular weight of 243.15 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1,3-benzothiazol-3-ium is sourced from PubChem (CID 10406821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).