4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C8H2I2S3 — CID 23522097

IUPAC4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESIc1cc2sc3cc(I)sc3c2s1
InChIInChI=1S/C8H2I2S3/c9-5-1-3-7(12-5)8-4(11-3)2-6(10)13-8/h1-2H
InChIKeyQIBHIHXGSZRVJY-UHFFFAOYSA-N
MW448.11 g/mol
LogP5.39
Rot. Bonds

About 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 23522097) has the molecular formula C8H2I2S3 and a molecular weight of 448.11 g/mol. Its IUPAC name is 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

Compound Name4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
PubChem CID23522097
Molecular FormulaC8H2I2S3
Molecular Weight448.11 g/mol
Exact Mass447.74
IUPAC Name4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
SMILESIc1cc2sc3cc(I)sc3c2s1
InChIInChI=1S/C8H2I2S3/c9-5-1-3-7(12-5)8-4(11-3)2-6(10)13-8/h1-2H
InChIKeyQIBHIHXGSZRVJY-UHFFFAOYSA-N
XLogP5.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.11
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The IUPAC name of 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 23522097) is 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.
What is the SMILES notation for 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The canonical SMILES for 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is Ic1cc2sc3cc(I)sc3c2s1.
What is the InChIKey of 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
The InChIKey is QIBHIHXGSZRVJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H2I2S3/c9-5-1-3-7(12-5)8-4(11-3)2-6(10)13-8/h1-2H.
What are the key properties of 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?
4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 448.11 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-diiodo-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 23522097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).