4,6-diiodo-1-benzothiophene-7-thiol

C8H4I2S2 — CID 130969520

IUPAC4,6-diiodo-1-benzothiophene-7-thiol
SMILESSc1c(I)cc(I)c2ccsc12
InChIInChI=1S/C8H4I2S2/c9-5-3-6(10)7(11)8-4(5)1-2-12-8/h1-3,11H
InChIKeyIYGPZIVQKBYLOU-UHFFFAOYSA-N
MW418.06 g/mol
LogP4.40
Rot. Bonds

About 4,6-diiodo-1-benzothiophene-7-thiol

4,6-diiodo-1-benzothiophene-7-thiol (PubChem CID 130969520) has the molecular formula C8H4I2S2 and a molecular weight of 418.06 g/mol. Its IUPAC name is 4,6-diiodo-1-benzothiophene-7-thiol.

Molecular Properties

Compound Name4,6-diiodo-1-benzothiophene-7-thiol
PubChem CID130969520
Molecular FormulaC8H4I2S2
Molecular Weight418.06 g/mol
Exact Mass417.78
IUPAC Name4,6-diiodo-1-benzothiophene-7-thiol
SMILESSc1c(I)cc(I)c2ccsc12
InChIInChI=1S/C8H4I2S2/c9-5-3-6(10)7(11)8-4(5)1-2-12-8/h1-3,11H
InChIKeyIYGPZIVQKBYLOU-UHFFFAOYSA-N
XLogP4.40
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.06
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4,6-diiodo-1-benzothiophene-7-thiol with MolForge

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

Launch Full Analysis

Related Compounds

4-iodo-6-methoxy-1-benzothiophene-7-thiol
CID 131053809
6-iodo-4-methylsulfanyl-1-benzothiophene-7-thiol
CID 130821648
4,6-diiodo-7-methoxy-1-benzothiophene
CID 130926208
4,6-diiodo-7-methylsulfanyl-1-benzothiophene
CID 130805428
6-fluoro-4,7-diiodo-1-benzothiophene
CID 130883078
6,7-difluoro-4-iodo-1-benzothiophene
CID 130877264
4-amino-6-iodo-1-benzothiophene-5-thiol
CID 130821173
4-iodo-6,7-dimethoxy-1-benzothiophene
CID 131033981
4-iodo-7-methoxy-1-benzothiophen-6-amine
CID 130788859
7-iodo-5-sulfanyl-1-benzothiophene-4-carbonitrile
CID 131080373
6-hydroxy-4-iodo-1-benzothiophene-7-carbaldehyde
CID 131000502
6-(chloromethyl)-4-iodo-7-methyl-1-benzothiophene
CID 131218792

Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-1-benzothiophene-7-thiol?
The IUPAC name of 4,6-diiodo-1-benzothiophene-7-thiol (CID 130969520) is 4,6-diiodo-1-benzothiophene-7-thiol.
What is the SMILES notation for 4,6-diiodo-1-benzothiophene-7-thiol?
The canonical SMILES for 4,6-diiodo-1-benzothiophene-7-thiol is Sc1c(I)cc(I)c2ccsc12.
What is the InChIKey of 4,6-diiodo-1-benzothiophene-7-thiol?
The InChIKey is IYGPZIVQKBYLOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4I2S2/c9-5-3-6(10)7(11)8-4(5)1-2-12-8/h1-3,11H.
What are the key properties of 4,6-diiodo-1-benzothiophene-7-thiol?
4,6-diiodo-1-benzothiophene-7-thiol has a molecular weight of 418.06 g/mol, XLogP of 4.40, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodo-1-benzothiophene-7-thiol is sourced from PubChem (CID 130969520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).