tris(4-methylphenyl)sulfanium chloride

C21H21ClS — CID 5351245

IUPACtris(4-methylphenyl)sulfanium chloride
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C21H21S.ClH/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyGDXHNOZSKQKGCT-UHFFFAOYSA-M
MW340.92 g/mol
LogP2.71
Rot. Bonds3

About tris(4-methylphenyl)sulfanium chloride

tris(4-methylphenyl)sulfanium chloride (PubChem CID 5351245) has the molecular formula C21H21ClS and a molecular weight of 340.92 g/mol. Its IUPAC name is tris(4-methylphenyl)sulfanium chloride.

Molecular Properties

Compound Nametris(4-methylphenyl)sulfanium chloride
PubChem CID5351245
Molecular FormulaC21H21ClS
Molecular Weight340.92 g/mol
Exact Mass340.11
IUPAC Nametris(4-methylphenyl)sulfanium chloride
SMILESCc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-]
InChIInChI=1S/C21H21S.ClH/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;/h4-15H,1-3H3;1H/q+1;/p-1
InChIKeyGDXHNOZSKQKGCT-UHFFFAOYSA-M
XLogP2.71
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.92
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze tris(4-methylphenyl)sulfanium chloride 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 tris(4-methylphenyl)sulfanium chloride?
The IUPAC name of tris(4-methylphenyl)sulfanium chloride (CID 5351245) is tris(4-methylphenyl)sulfanium chloride.
What is the SMILES notation for tris(4-methylphenyl)sulfanium chloride?
The canonical SMILES for tris(4-methylphenyl)sulfanium chloride is Cc1ccc([S+](c2ccc(C)cc2)c2ccc(C)cc2)cc1.[Cl-].
What is the InChIKey of tris(4-methylphenyl)sulfanium chloride?
The InChIKey is GDXHNOZSKQKGCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21S.ClH/c1-16-4-10-19(11-5-16)22(20-12-6-17(2)7-13-20)21-14-8-18(3)9-15-21;/h4-15H,1-3H3;1H/q+1;/p-1.
What are the key properties of tris(4-methylphenyl)sulfanium chloride?
tris(4-methylphenyl)sulfanium chloride has a molecular weight of 340.92 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-methylphenyl)sulfanium chloride is sourced from PubChem (CID 5351245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).