6-(4-bromobut-1-ynyl)-1,3-benzothiazole

C11H8BrNS — CID 170466233

IUPAC6-(4-bromobut-1-ynyl)-1,3-benzothiazole
SMILESBrCCC#Cc1ccc2ncsc2c1
InChIInChI=1S/C11H8BrNS/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7-8H,2,6H2
InChIKeyXJBPRSWSMZTKMP-UHFFFAOYSA-N
MW266.16 g/mol
LogP3.43
Rot. Bonds1

About 6-(4-bromobut-1-ynyl)-1,3-benzothiazole

6-(4-bromobut-1-ynyl)-1,3-benzothiazole (PubChem CID 170466233) has the molecular formula C11H8BrNS and a molecular weight of 266.16 g/mol. Its IUPAC name is 6-(4-bromobut-1-ynyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4-bromobut-1-ynyl)-1,3-benzothiazole
PubChem CID170466233
Molecular FormulaC11H8BrNS
Molecular Weight266.16 g/mol
Exact Mass264.96
IUPAC Name6-(4-bromobut-1-ynyl)-1,3-benzothiazole
SMILESBrCCC#Cc1ccc2ncsc2c1
InChIInChI=1S/C11H8BrNS/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7-8H,2,6H2
InChIKeyXJBPRSWSMZTKMP-UHFFFAOYSA-N
XLogP3.43
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.16
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-bromobut-1-ynyl)-4-chloroquinoline
CID 170466829
6-(4-bromobut-1-ynyl)-3H-quinazolin-4-one
CID 170466826
6-(4-bromobut-1-ynyl)-3-methylquinazolin-4-one
CID 170466882
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
5-(4-bromobut-1-ynyl)-2-chlorobenzaldehyde
CID 170465965
1-(4-bromobut-1-ynyl)-3-(2-phenylethynyl)benzene
CID 170457243
4-(4-bromobut-1-ynyl)-2-fluoroaniline
CID 170465764
4-(4-bromobut-1-ynyl)-1-chloro-2-methylbenzene
CID 170465590
6-(4-bromobut-1-ynyl)-2-methyl-3H-quinazolin-4-one
CID 170466883
N-[3-(4-carbamoylphenyl)prop-2-ynyl]-1,3-benzothiazole-6-carboxamide
CID 90549689
6-(4-bromobut-1-ynyl)-1H-pyrrolo[3,2-b]pyridine
CID 170466224
5-(4-bromobut-1-ynyl)-2-methylbenzonitrile
CID 170466107

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromobut-1-ynyl)-1,3-benzothiazole?
The IUPAC name of 6-(4-bromobut-1-ynyl)-1,3-benzothiazole (CID 170466233) is 6-(4-bromobut-1-ynyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(4-bromobut-1-ynyl)-1,3-benzothiazole?
The canonical SMILES for 6-(4-bromobut-1-ynyl)-1,3-benzothiazole is BrCCC#Cc1ccc2ncsc2c1.
What is the InChIKey of 6-(4-bromobut-1-ynyl)-1,3-benzothiazole?
The InChIKey is XJBPRSWSMZTKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrNS/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h4-5,7-8H,2,6H2.
What are the key properties of 6-(4-bromobut-1-ynyl)-1,3-benzothiazole?
6-(4-bromobut-1-ynyl)-1,3-benzothiazole has a molecular weight of 266.16 g/mol, XLogP of 3.43, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromobut-1-ynyl)-1,3-benzothiazole is sourced from PubChem (CID 170466233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).