4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene

C9H5Br2ClS — CID 130785879

IUPAC4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene
SMILESClc1ccc(Br)c2cc(CBr)sc12
InChIInChI=1S/C9H5Br2ClS/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3H,4H2
InChIKeyOBLGYWDSQAVSIB-UHFFFAOYSA-N
MW340.47 g/mol
LogP5.21
Rot. Bonds1

About 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene

4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene (PubChem CID 130785879) has the molecular formula C9H5Br2ClS and a molecular weight of 340.47 g/mol. Its IUPAC name is 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene.

Molecular Properties

Compound Name4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene
PubChem CID130785879
Molecular FormulaC9H5Br2ClS
Molecular Weight340.47 g/mol
Exact Mass337.82
IUPAC Name4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene
SMILESClc1ccc(Br)c2cc(CBr)sc12
InChIInChI=1S/C9H5Br2ClS/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3H,4H2
InChIKeyOBLGYWDSQAVSIB-UHFFFAOYSA-N
XLogP5.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.47
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene?
The IUPAC name of 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene (CID 130785879) is 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene.
What is the SMILES notation for 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene?
The canonical SMILES for 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene is Clc1ccc(Br)c2cc(CBr)sc12.
What is the InChIKey of 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene?
The InChIKey is OBLGYWDSQAVSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Br2ClS/c10-4-5-3-6-7(11)1-2-8(12)9(6)13-5/h1-3H,4H2.
What are the key properties of 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene?
4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene has a molecular weight of 340.47 g/mol, XLogP of 5.21, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(bromomethyl)-7-chloro-1-benzothiophene is sourced from PubChem (CID 130785879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).