6-bromo-2-(bromomethyl)-1-benzothiophene

C9H6Br2S — CID 57419503

IUPAC6-bromo-2-(bromomethyl)-1-benzothiophene
SMILESBrCc1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H6Br2S/c10-5-8-3-6-1-2-7(11)4-9(6)12-8/h1-4H,5H2
InChIKeyHEGQUHMRICIJNP-UHFFFAOYSA-N
MW306.02 g/mol
LogP4.56
Rot. Bonds1

About 6-bromo-2-(bromomethyl)-1-benzothiophene

6-bromo-2-(bromomethyl)-1-benzothiophene (PubChem CID 57419503) has the molecular formula C9H6Br2S and a molecular weight of 306.02 g/mol. Its IUPAC name is 6-bromo-2-(bromomethyl)-1-benzothiophene.

Molecular Properties

Compound Name6-bromo-2-(bromomethyl)-1-benzothiophene
PubChem CID57419503
Molecular FormulaC9H6Br2S
Molecular Weight306.02 g/mol
Exact Mass303.86
IUPAC Name6-bromo-2-(bromomethyl)-1-benzothiophene
SMILESBrCc1cc2ccc(Br)cc2s1
InChIInChI=1S/C9H6Br2S/c10-5-8-3-6-1-2-7(11)4-9(6)12-8/h1-4H,5H2
InChIKeyHEGQUHMRICIJNP-UHFFFAOYSA-N
XLogP4.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.02
LogP ≤ 54.56
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 6-bromo-2-(bromomethyl)-1-benzothiophene?
The IUPAC name of 6-bromo-2-(bromomethyl)-1-benzothiophene (CID 57419503) is 6-bromo-2-(bromomethyl)-1-benzothiophene.
What is the SMILES notation for 6-bromo-2-(bromomethyl)-1-benzothiophene?
The canonical SMILES for 6-bromo-2-(bromomethyl)-1-benzothiophene is BrCc1cc2ccc(Br)cc2s1.
What is the InChIKey of 6-bromo-2-(bromomethyl)-1-benzothiophene?
The InChIKey is HEGQUHMRICIJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Br2S/c10-5-8-3-6-1-2-7(11)4-9(6)12-8/h1-4H,5H2.
What are the key properties of 6-bromo-2-(bromomethyl)-1-benzothiophene?
6-bromo-2-(bromomethyl)-1-benzothiophene has a molecular weight of 306.02 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(bromomethyl)-1-benzothiophene is sourced from PubChem (CID 57419503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).