7-[(E)-4-bromobut-1-enyl]-1-benzothiophene

C12H11BrS — CID 81148224

IUPAC7-[(E)-4-bromobut-1-enyl]-1-benzothiophene
SMILESBrCC/C=C/c1cccc2ccsc12
InChIInChI=1S/C12H11BrS/c13-8-2-1-4-10-5-3-6-11-7-9-14-12(10)11/h1,3-7,9H,2,8H2/b4-1+
InChIKeyXZEFYDAGXLKKIA-DAFODLJHSA-N
MW267.19 g/mol
LogP4.70
Rot. Bonds3

About 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene

7-[(E)-4-bromobut-1-enyl]-1-benzothiophene (PubChem CID 81148224) has the molecular formula C12H11BrS and a molecular weight of 267.19 g/mol. Its IUPAC name is 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene.

Molecular Properties

Compound Name7-[(E)-4-bromobut-1-enyl]-1-benzothiophene
PubChem CID81148224
Molecular FormulaC12H11BrS
Molecular Weight267.19 g/mol
Exact Mass265.98
IUPAC Name7-[(E)-4-bromobut-1-enyl]-1-benzothiophene
SMILESBrCC/C=C/c1cccc2ccsc12
InChIInChI=1S/C12H11BrS/c13-8-2-1-4-10-5-3-6-11-7-9-14-12(10)11/h1,3-7,9H,2,8H2/b4-1+
InChIKeyXZEFYDAGXLKKIA-DAFODLJHSA-N
XLogP4.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.19
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene?
The IUPAC name of 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene (CID 81148224) is 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene.
What is the SMILES notation for 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene?
The canonical SMILES for 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene is BrCC/C=C/c1cccc2ccsc12.
What is the InChIKey of 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene?
The InChIKey is XZEFYDAGXLKKIA-DAFODLJHSA-N. The full InChI is InChI=1S/C12H11BrS/c13-8-2-1-4-10-5-3-6-11-7-9-14-12(10)11/h1,3-7,9H,2,8H2/b4-1+.
What are the key properties of 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene?
7-[(E)-4-bromobut-1-enyl]-1-benzothiophene has a molecular weight of 267.19 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-bromobut-1-enyl]-1-benzothiophene is sourced from PubChem (CID 81148224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).