7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol

C9H6BrIS2 — CID 130969657

IUPAC7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol
SMILESSc1cc2cc(I)cc(CBr)c2s1
InChIInChI=1S/C9H6BrIS2/c10-4-6-2-7(11)1-5-3-8(12)13-9(5)6/h1-3,12H,4H2
InChIKeyAVZRHEZZGVMYGT-UHFFFAOYSA-N
MW385.09 g/mol
LogP4.69
Rot. Bonds1

About 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol

7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol (PubChem CID 130969657) has the molecular formula C9H6BrIS2 and a molecular weight of 385.09 g/mol. Its IUPAC name is 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol.

Molecular Properties

Compound Name7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol
PubChem CID130969657
Molecular FormulaC9H6BrIS2
Molecular Weight385.09 g/mol
Exact Mass383.81
IUPAC Name7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol
SMILESSc1cc2cc(I)cc(CBr)c2s1
InChIInChI=1S/C9H6BrIS2/c10-4-6-2-7(11)1-5-3-8(12)13-9(5)6/h1-3,12H,4H2
InChIKeyAVZRHEZZGVMYGT-UHFFFAOYSA-N
XLogP4.69
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.09
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol 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 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol?
The IUPAC name of 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol (CID 130969657) is 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol.
What is the SMILES notation for 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol?
The canonical SMILES for 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol is Sc1cc2cc(I)cc(CBr)c2s1.
What is the InChIKey of 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol?
The InChIKey is AVZRHEZZGVMYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrIS2/c10-4-6-2-7(11)1-5-3-8(12)13-9(5)6/h1-3,12H,4H2.
What are the key properties of 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol?
7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol has a molecular weight of 385.09 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(bromomethyl)-5-iodo-1-benzothiophene-2-thiol is sourced from PubChem (CID 130969657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).