bis(3,5-dimethylphenyl)-phenylsulfanium

C22H23S+ — CID 22057408

IUPACbis(3,5-dimethylphenyl)-phenylsulfanium
SMILESCc1cc(C)cc([S+](c2ccccc2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H23S/c1-16-10-17(2)13-21(12-16)23(20-8-6-5-7-9-20)22-14-18(3)11-19(4)15-22/h5-15H,1-4H3/q+1
InChIKeyKHOOJWUOEYQQIJ-UHFFFAOYSA-N
MW319.49 g/mol
LogP6.02
Rot. Bonds3

About bis(3,5-dimethylphenyl)-phenylsulfanium

bis(3,5-dimethylphenyl)-phenylsulfanium (PubChem CID 22057408) has the molecular formula C22H23S+ and a molecular weight of 319.49 g/mol. Its IUPAC name is bis(3,5-dimethylphenyl)-phenylsulfanium.

Molecular Properties

Compound Namebis(3,5-dimethylphenyl)-phenylsulfanium
PubChem CID22057408
Molecular FormulaC22H23S+
Molecular Weight319.49 g/mol
Exact Mass319.15
IUPAC Namebis(3,5-dimethylphenyl)-phenylsulfanium
SMILESCc1cc(C)cc([S+](c2ccccc2)c2cc(C)cc(C)c2)c1
InChIInChI=1S/C22H23S/c1-16-10-17(2)13-21(12-16)23(20-8-6-5-7-9-20)22-14-18(3)11-19(4)15-22/h5-15H,1-4H3/q+1
InChIKeyKHOOJWUOEYQQIJ-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(3,5-dimethylphenyl)-phenylsulfanium?
The IUPAC name of bis(3,5-dimethylphenyl)-phenylsulfanium (CID 22057408) is bis(3,5-dimethylphenyl)-phenylsulfanium.
What is the SMILES notation for bis(3,5-dimethylphenyl)-phenylsulfanium?
The canonical SMILES for bis(3,5-dimethylphenyl)-phenylsulfanium is Cc1cc(C)cc([S+](c2ccccc2)c2cc(C)cc(C)c2)c1.
What is the InChIKey of bis(3,5-dimethylphenyl)-phenylsulfanium?
The InChIKey is KHOOJWUOEYQQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23S/c1-16-10-17(2)13-21(12-16)23(20-8-6-5-7-9-20)22-14-18(3)11-19(4)15-22/h5-15H,1-4H3/q+1.
What are the key properties of bis(3,5-dimethylphenyl)-phenylsulfanium?
bis(3,5-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(3,5-dimethylphenyl)-phenylsulfanium is sourced from PubChem (CID 22057408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).