2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene

C9H5BrClIS — CID 130877369

IUPAC2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
SMILESClCc1ccc2sc(Br)cc2c1I
InChIInChI=1S/C9H5BrClIS/c10-8-3-6-7(13-8)2-1-5(4-11)9(6)12/h1-3H,4H2
InChIKeyMFDBBVNNEZWKBZ-UHFFFAOYSA-N
MW387.47 g/mol
LogP5.01
Rot. Bonds1

About 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene

2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene (PubChem CID 130877369) has the molecular formula C9H5BrClIS and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene.

Molecular Properties

Compound Name2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
PubChem CID130877369
Molecular FormulaC9H5BrClIS
Molecular Weight387.47 g/mol
Exact Mass385.80
IUPAC Name2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene
SMILESClCc1ccc2sc(Br)cc2c1I
InChIInChI=1S/C9H5BrClIS/c10-8-3-6-7(13-8)2-1-5(4-11)9(6)12/h1-3H,4H2
InChIKeyMFDBBVNNEZWKBZ-UHFFFAOYSA-N
XLogP5.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-5-(chloromethyl)-4-iodo-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 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene?
The IUPAC name of 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene (CID 130877369) is 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene.
What is the SMILES notation for 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene?
The canonical SMILES for 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene is ClCc1ccc2sc(Br)cc2c1I.
What is the InChIKey of 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene?
The InChIKey is MFDBBVNNEZWKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrClIS/c10-8-3-6-7(13-8)2-1-5(4-11)9(6)12/h1-3H,4H2.
What are the key properties of 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene?
2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene has a molecular weight of 387.47 g/mol, XLogP of 5.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(chloromethyl)-4-iodo-1-benzothiophene is sourced from PubChem (CID 130877369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).