4-iodo-1-benzothiophene-5,6-diol

C8H5IO2S — CID 131034090

IUPAC4-iodo-1-benzothiophene-5,6-diol
SMILESOc1cc2sccc2c(I)c1O
InChIInChI=1S/C8H5IO2S/c9-7-4-1-2-12-6(4)3-5(10)8(7)11/h1-3,10-11H
InChIKeyFBRXYWKQKBVRAQ-UHFFFAOYSA-N
MW292.10 g/mol
LogP2.92
Rot. Bonds

About 4-iodo-1-benzothiophene-5,6-diol

4-iodo-1-benzothiophene-5,6-diol (PubChem CID 131034090) has the molecular formula C8H5IO2S and a molecular weight of 292.10 g/mol. Its IUPAC name is 4-iodo-1-benzothiophene-5,6-diol.

Molecular Properties

Compound Name4-iodo-1-benzothiophene-5,6-diol
PubChem CID131034090
Molecular FormulaC8H5IO2S
Molecular Weight292.10 g/mol
Exact Mass291.91
IUPAC Name4-iodo-1-benzothiophene-5,6-diol
SMILESOc1cc2sccc2c(I)c1O
InChIInChI=1S/C8H5IO2S/c9-7-4-1-2-12-6(4)3-5(10)8(7)11/h1-3,10-11H
InChIKeyFBRXYWKQKBVRAQ-UHFFFAOYSA-N
XLogP2.92
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.10
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-iodo-1-benzothiophene-5,6-diol 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

5-(hydroxymethyl)-1-benzothiophene-4,6-diol
CID 130969866
5-amino-4-bromo-1-benzothiophen-6-ol
CID 130941897
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
6-fluoro-5-sulfanyl-1-benzothiophen-4-ol
CID 130854610
4-amino-5-sulfanyl-1-benzothiophen-6-ol
CID 130971922
6-amino-1-benzothiophene-4,5-diol
CID 84657940
4,6-dibromo-1-benzothiophen-5-ol
CID 59580169
5,6-diiodo-4-methyl-1-benzothiophene
CID 130969316
4-(hydroxymethyl)-5-sulfanyl-1-benzothiophen-6-ol
CID 131057551
5-ethyl-4-iodo-6-methyl-1-benzothiophene
CID 130827103
(5-iodo-6-methyl-1-benzothiophen-4-yl)methanol
CID 130827054
4-amino-5-(difluoromethyl)-1-benzothiophen-6-ol
CID 130914501

Frequently Asked Questions

What is the IUPAC name of 4-iodo-1-benzothiophene-5,6-diol?
The IUPAC name of 4-iodo-1-benzothiophene-5,6-diol (CID 131034090) is 4-iodo-1-benzothiophene-5,6-diol.
What is the SMILES notation for 4-iodo-1-benzothiophene-5,6-diol?
The canonical SMILES for 4-iodo-1-benzothiophene-5,6-diol is Oc1cc2sccc2c(I)c1O.
What is the InChIKey of 4-iodo-1-benzothiophene-5,6-diol?
The InChIKey is FBRXYWKQKBVRAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5IO2S/c9-7-4-1-2-12-6(4)3-5(10)8(7)11/h1-3,10-11H.
What are the key properties of 4-iodo-1-benzothiophene-5,6-diol?
4-iodo-1-benzothiophene-5,6-diol has a molecular weight of 292.10 g/mol, XLogP of 2.92, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-1-benzothiophene-5,6-diol is sourced from PubChem (CID 131034090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).