bis(2,6-dimethylphenyl)-phenylsulfanium

C22H23S+ — CID 22057384

IUPACbis(2,6-dimethylphenyl)-phenylsulfanium
SMILESCc1cccc(C)c1[S+](c1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C22H23S/c1-16-10-8-11-17(2)21(16)23(20-14-6-5-7-15-20)22-18(3)12-9-13-19(22)4/h5-15H,1-4H3/q+1
InChIKeySDMXKOAIBFWYQP-UHFFFAOYSA-N
MW319.49 g/mol
LogP6.02
Rot. Bonds3

About bis(2,6-dimethylphenyl)-phenylsulfanium

bis(2,6-dimethylphenyl)-phenylsulfanium (PubChem CID 22057384) has the molecular formula C22H23S+ and a molecular weight of 319.49 g/mol. Its IUPAC name is bis(2,6-dimethylphenyl)-phenylsulfanium.

Molecular Properties

Compound Namebis(2,6-dimethylphenyl)-phenylsulfanium
PubChem CID22057384
Molecular FormulaC22H23S+
Molecular Weight319.49 g/mol
Exact Mass319.15
IUPAC Namebis(2,6-dimethylphenyl)-phenylsulfanium
SMILESCc1cccc(C)c1[S+](c1ccccc1)c1c(C)cccc1C
InChIInChI=1S/C22H23S/c1-16-10-8-11-17(2)21(16)23(20-14-6-5-7-15-20)22-18(3)12-9-13-19(22)4/h5-15H,1-4H3/q+1
InChIKeySDMXKOAIBFWYQP-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.49
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(2,6-dimethylphenyl)-phenylsulfanium?
The IUPAC name of bis(2,6-dimethylphenyl)-phenylsulfanium (CID 22057384) is bis(2,6-dimethylphenyl)-phenylsulfanium.
What is the SMILES notation for bis(2,6-dimethylphenyl)-phenylsulfanium?
The canonical SMILES for bis(2,6-dimethylphenyl)-phenylsulfanium is Cc1cccc(C)c1[S+](c1ccccc1)c1c(C)cccc1C.
What is the InChIKey of bis(2,6-dimethylphenyl)-phenylsulfanium?
The InChIKey is SDMXKOAIBFWYQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S/c1-16-10-8-11-17(2)21(16)23(20-14-6-5-7-15-20)22-18(3)12-9-13-19(22)4/h5-15H,1-4H3/q+1.
What are the key properties of bis(2,6-dimethylphenyl)-phenylsulfanium?
bis(2,6-dimethylphenyl)-phenylsulfanium has a molecular weight of 319.49 g/mol, XLogP of 6.02, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,6-dimethylphenyl)-phenylsulfanium is sourced from PubChem (CID 22057384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).