6-(4-chlorobut-1-enyl)-1,3-benzothiazole

C11H10ClNS — CID 170499284

IUPAC6-(4-chlorobut-1-enyl)-1,3-benzothiazole
SMILESClCCC=Cc1ccc2ncsc2c1
InChIInChI=1S/C11H10ClNS/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h1,3-5,7-8H,2,6H2
InChIKeyVCWKHNHQGXTGLD-UHFFFAOYSA-N
MW223.73 g/mol
LogP3.94
Rot. Bonds3

About 6-(4-chlorobut-1-enyl)-1,3-benzothiazole

6-(4-chlorobut-1-enyl)-1,3-benzothiazole (PubChem CID 170499284) has the molecular formula C11H10ClNS and a molecular weight of 223.73 g/mol. Its IUPAC name is 6-(4-chlorobut-1-enyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(4-chlorobut-1-enyl)-1,3-benzothiazole
PubChem CID170499284
Molecular FormulaC11H10ClNS
Molecular Weight223.73 g/mol
Exact Mass223.02
IUPAC Name6-(4-chlorobut-1-enyl)-1,3-benzothiazole
SMILESClCCC=Cc1ccc2ncsc2c1
InChIInChI=1S/C11H10ClNS/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h1,3-5,7-8H,2,6H2
InChIKeyVCWKHNHQGXTGLD-UHFFFAOYSA-N
XLogP3.94
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.73
LogP ≤ 53.94
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 6-(4-chlorobut-1-enyl)-1,3-benzothiazole?
The IUPAC name of 6-(4-chlorobut-1-enyl)-1,3-benzothiazole (CID 170499284) is 6-(4-chlorobut-1-enyl)-1,3-benzothiazole.
What is the SMILES notation for 6-(4-chlorobut-1-enyl)-1,3-benzothiazole?
The canonical SMILES for 6-(4-chlorobut-1-enyl)-1,3-benzothiazole is ClCCC=Cc1ccc2ncsc2c1.
What is the InChIKey of 6-(4-chlorobut-1-enyl)-1,3-benzothiazole?
The InChIKey is VCWKHNHQGXTGLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNS/c12-6-2-1-3-9-4-5-10-11(7-9)14-8-13-10/h1,3-5,7-8H,2,6H2.
What are the key properties of 6-(4-chlorobut-1-enyl)-1,3-benzothiazole?
6-(4-chlorobut-1-enyl)-1,3-benzothiazole has a molecular weight of 223.73 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorobut-1-enyl)-1,3-benzothiazole is sourced from PubChem (CID 170499284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).