3,6-diiodo-5-nitro-1-benzothiophene

C8H3I2NO2S — CID 131191498

IUPAC3,6-diiodo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2c(I)csc2cc1I
InChIInChI=1S/C8H3I2NO2S/c9-5-2-8-4(6(10)3-14-8)1-7(5)11(12)13/h1-3H
InChIKeyIWSSNZNYJBUSGL-UHFFFAOYSA-N
MW430.99 g/mol
LogP4.02
Rot. Bonds1

About 3,6-diiodo-5-nitro-1-benzothiophene

3,6-diiodo-5-nitro-1-benzothiophene (PubChem CID 131191498) has the molecular formula C8H3I2NO2S and a molecular weight of 430.99 g/mol. Its IUPAC name is 3,6-diiodo-5-nitro-1-benzothiophene.

Molecular Properties

Compound Name3,6-diiodo-5-nitro-1-benzothiophene
PubChem CID131191498
Molecular FormulaC8H3I2NO2S
Molecular Weight430.99 g/mol
Exact Mass430.80
IUPAC Name3,6-diiodo-5-nitro-1-benzothiophene
SMILESO=[N+]([O-])c1cc2c(I)csc2cc1I
InChIInChI=1S/C8H3I2NO2S/c9-5-2-8-4(6(10)3-14-8)1-7(5)11(12)13/h1-3H
InChIKeyIWSSNZNYJBUSGL-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

3-iodo-4-nitro-1-benzothiophene-6-thiol
CID 131150656
2-fluoro-5-iodo-6-nitro-1-benzothiophene
CID 131091462
4,6-diiodo-5-nitro-1-benzothiophene
CID 130805557
3-bromo-4-iodo-6-nitro-1-benzothiophene
CID 131034011
4-iodo-6-nitro-1-benzothiophene-5-thiol
CID 130898869
5-chloro-3-nitro-1-benzothiophen-6-ol
CID 130898565
5-fluoro-3-methyl-6-nitro-1-benzothiophene
CID 130866447
1-bromo-2-chloro-4-iodo-5-nitrobenzene
CID 50999507
1-chloro-2-fluoro-5-iodo-4-nitrobenzene
CID 131559689
1-chloro-2-(chloromethyl)-4-iodo-5-nitrobenzene
CID 171006891
6-iodo-3-nitro-1-benzothiophene-7-thiol
CID 130789064
6-bromo-5-(bromomethyl)-3-iodo-1-benzothiophene
CID 130786017

Frequently Asked Questions

What is the IUPAC name of 3,6-diiodo-5-nitro-1-benzothiophene?
The IUPAC name of 3,6-diiodo-5-nitro-1-benzothiophene (CID 131191498) is 3,6-diiodo-5-nitro-1-benzothiophene.
What is the SMILES notation for 3,6-diiodo-5-nitro-1-benzothiophene?
The canonical SMILES for 3,6-diiodo-5-nitro-1-benzothiophene is O=[N+]([O-])c1cc2c(I)csc2cc1I.
What is the InChIKey of 3,6-diiodo-5-nitro-1-benzothiophene?
The InChIKey is IWSSNZNYJBUSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3I2NO2S/c9-5-2-8-4(6(10)3-14-8)1-7(5)11(12)13/h1-3H.
What are the key properties of 3,6-diiodo-5-nitro-1-benzothiophene?
3,6-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 3,6-diiodo-5-nitro-1-benzothiophene is sourced from PubChem (CID 131191498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).