4,6-diiodo-5-nitro-1-benzothiophene

C8H3I2NO2S — CID 130805557

IUPAC4,6-diiodo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1c(I)cc2sccc2c1I
InChIInChI=1S/C8H3I2NO2S/c9-5-3-6-4(1-2-14-6)7(10)8(5)11(12)13/h1-3H
InChIKeyRPXWELSBFLCNJE-UHFFFAOYSA-N
MW430.99 g/mol
LogP4.02
Rot. Bonds1

About 4,6-diiodo-5-nitro-1-benzothiophene

4,6-diiodo-5-nitro-1-benzothiophene (PubChem CID 130805557) has the molecular formula C8H3I2NO2S and a molecular weight of 430.99 g/mol. Its IUPAC name is 4,6-diiodo-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name4,6-diiodo-5-nitro-1-benzothiophene
PubChem CID130805557
Molecular FormulaC8H3I2NO2S
Molecular Weight430.99 g/mol
Exact Mass430.80
IUPAC Name4,6-diiodo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1c(I)cc2sccc2c1I
InChIInChI=1S/C8H3I2NO2S/c9-5-3-6-4(1-2-14-6)7(10)8(5)11(12)13/h1-3H
InChIKeyRPXWELSBFLCNJE-UHFFFAOYSA-N
XLogP4.02
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.99
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-iodo-6-nitro-1-benzothiophene-5-thiol
CID 130898869
3,6-diiodo-5-nitro-1-benzothiophene
CID 131191498
4-iodo-1-benzothiophene-5,6-diol
CID 131034090
5-bromo-6-nitro-1-benzothiophene-4-thiol
CID 130884239
5-bromo-4-iodo-1-benzothiophene-6-thiol
CID 131001287
6-ethyl-5-fluoro-4-iodo-1-benzothiophene
CID 130898645
4-amino-6-iodo-1-benzothiophene-5-thiol
CID 130821173
5-fluoro-6-iodo-4-methyl-1-benzothiophene
CID 131123102
4-fluoro-6-methyl-7-nitro-1-benzothiophene
CID 131029545
5-chloro-7-methyl-4-nitro-1-benzothiophene
CID 131091408
5-ethyl-4-iodo-6-methyl-1-benzothiophene
CID 130827103
6-(bromomethyl)-4-iodo-1-benzothiophene-5-carbaldehyde
CID 131014331

Frequently Asked Questions

What is the IUPAC name of 4,6-diiodo-5-nitro-1-benzothiophene?
The IUPAC name of 4,6-diiodo-5-nitro-1-benzothiophene (CID 130805557) is 4,6-diiodo-5-nitro-1-benzothiophene.
What is the SMILES notation for 4,6-diiodo-5-nitro-1-benzothiophene?
The canonical SMILES for 4,6-diiodo-5-nitro-1-benzothiophene is O=[N+]([O-])c1c(I)cc2sccc2c1I.
What is the InChIKey of 4,6-diiodo-5-nitro-1-benzothiophene?
The InChIKey is RPXWELSBFLCNJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3I2NO2S/c9-5-3-6-4(1-2-14-6)7(10)8(5)11(12)13/h1-3H.
What are the key properties of 4,6-diiodo-5-nitro-1-benzothiophene?
4,6-diiodo-5-nitro-1-benzothiophene has a molecular weight of 430.99 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diiodo-5-nitro-1-benzothiophene is sourced from PubChem (CID 130805557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).