[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium

C31H25IS2+2 — CID 87705946

IUPAC[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium
SMILESCc1ccccc1[I+]c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H25IS2/c1-24-10-8-9-15-31(24)32-25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-23H,1H3/q+2
InChIKeyKNWCOSQESYBRAE-UHFFFAOYSA-N
MW588.58 g/mol
LogP5.37
Rot. Bonds7

About [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium

[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium (PubChem CID 87705946) has the molecular formula C31H25IS2+2 and a molecular weight of 588.58 g/mol. Its IUPAC name is [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium
PubChem CID87705946
Molecular FormulaC31H25IS2+2
Molecular Weight588.58 g/mol
Exact Mass588.04
IUPAC Name[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium
SMILESCc1ccccc1[I+]c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C31H25IS2/c1-24-10-8-9-15-31(24)32-25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-23H,1H3/q+2
InChIKeyKNWCOSQESYBRAE-UHFFFAOYSA-N
XLogP5.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.58
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium?
The IUPAC name of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium (CID 87705946) is [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium.
What is the SMILES notation for [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium?
The canonical SMILES for [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium is Cc1ccccc1[I+]c1ccc(Sc2ccc([S+](c3ccccc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium?
The InChIKey is KNWCOSQESYBRAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25IS2/c1-24-10-8-9-15-31(24)32-25-16-18-26(19-17-25)33-27-20-22-30(23-21-27)34(28-11-4-2-5-12-28)29-13-6-3-7-14-29/h2-23H,1H3/q+2.
What are the key properties of [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium?
[4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium has a molecular weight of 588.58 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylphenyl)iodoniophenyl]sulfanylphenyl]-diphenylsulfanium is sourced from PubChem (CID 87705946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).