1,3,3-triiodopropa-1,2-dienylsulfanylbenzene

C9H5I3S — CID 86183087

IUPAC1,3,3-triiodopropa-1,2-dienylsulfanylbenzene
SMILESIC(I)=C=C(I)Sc1ccccc1
InChIInChI=1S/C9H5I3S/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H
InChIKeyDEFYEINPUWCFMN-UHFFFAOYSA-N
MW525.92 g/mol
LogP5.37
Rot. Bonds2

About 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene

1,3,3-triiodopropa-1,2-dienylsulfanylbenzene (PubChem CID 86183087) has the molecular formula C9H5I3S and a molecular weight of 525.92 g/mol. Its IUPAC name is 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene.

Molecular Properties

Compound Name1,3,3-triiodopropa-1,2-dienylsulfanylbenzene
PubChem CID86183087
Molecular FormulaC9H5I3S
Molecular Weight525.92 g/mol
Exact Mass525.72
IUPAC Name1,3,3-triiodopropa-1,2-dienylsulfanylbenzene
SMILESIC(I)=C=C(I)Sc1ccccc1
InChIInChI=1S/C9H5I3S/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H
InChIKeyDEFYEINPUWCFMN-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.92
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene?
The IUPAC name of 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene (CID 86183087) is 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene.
What is the SMILES notation for 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene?
The canonical SMILES for 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene is IC(I)=C=C(I)Sc1ccccc1.
What is the InChIKey of 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene?
The InChIKey is DEFYEINPUWCFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5I3S/c10-8(11)6-9(12)13-7-4-2-1-3-5-7/h1-5H.
What are the key properties of 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene?
1,3,3-triiodopropa-1,2-dienylsulfanylbenzene has a molecular weight of 525.92 g/mol, XLogP of 5.37, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,3-triiodopropa-1,2-dienylsulfanylbenzene is sourced from PubChem (CID 86183087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).