[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium

C27H24IS+ — CID 172758929

IUPAC[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium
SMILESCc1ccccc1[S+](c1ccc(Cc2ccc(I)cc2)cc1)c1ccccc1C
InChIInChI=1S/C27H24IS/c1-20-7-3-5-9-26(20)29(27-10-6-4-8-21(27)2)25-17-13-23(14-18-25)19-22-11-15-24(28)16-12-22/h3-18H,19H2,1-2H3/q+1
InChIKeyLKKOUWMPJLUCOY-UHFFFAOYSA-N
MW507.46 g/mol
LogP7.59
Rot. Bonds5

About [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium

[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium (PubChem CID 172758929) has the molecular formula C27H24IS+ and a molecular weight of 507.46 g/mol. Its IUPAC name is [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium.

Molecular Properties

Compound Name[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium
PubChem CID172758929
Molecular FormulaC27H24IS+
Molecular Weight507.46 g/mol
Exact Mass507.06
IUPAC Name[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium
SMILESCc1ccccc1[S+](c1ccc(Cc2ccc(I)cc2)cc1)c1ccccc1C
InChIInChI=1S/C27H24IS/c1-20-7-3-5-9-26(20)29(27-10-6-4-8-21(27)2)25-17-13-23(14-18-25)19-22-11-15-24(28)16-12-22/h3-18H,19H2,1-2H3/q+1
InChIKeyLKKOUWMPJLUCOY-UHFFFAOYSA-N
XLogP7.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.46
LogP ≤ 57.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium?
The IUPAC name of [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium (CID 172758929) is [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium.
What is the SMILES notation for [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium?
The canonical SMILES for [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium is Cc1ccccc1[S+](c1ccc(Cc2ccc(I)cc2)cc1)c1ccccc1C.
What is the InChIKey of [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium?
The InChIKey is LKKOUWMPJLUCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24IS/c1-20-7-3-5-9-26(20)29(27-10-6-4-8-21(27)2)25-17-13-23(14-18-25)19-22-11-15-24(28)16-12-22/h3-18H,19H2,1-2H3/q+1.
What are the key properties of [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium?
[4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium has a molecular weight of 507.46 g/mol, XLogP of 7.59, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-iodophenyl)methyl]phenyl]-bis(2-methylphenyl)sulfanium is sourced from PubChem (CID 172758929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).