[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium

C23H25OS+ — CID 160615561

IUPAC[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
SMILESCC(C)(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25OS/c1-23(2,3)18-24-19-14-16-22(17-15-19)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyRRIIUBFYPUHEQV-UHFFFAOYSA-N
MW349.52 g/mol
LogP6.21
Rot. Bonds5

About [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium

[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium (PubChem CID 160615561) has the molecular formula C23H25OS+ and a molecular weight of 349.52 g/mol. Its IUPAC name is [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium.

Molecular Properties

Compound Name[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
PubChem CID160615561
Molecular FormulaC23H25OS+
Molecular Weight349.52 g/mol
Exact Mass349.16
IUPAC Name[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium
SMILESCC(C)(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C23H25OS/c1-23(2,3)18-24-19-14-16-22(17-15-19)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1
InChIKeyRRIIUBFYPUHEQV-UHFFFAOYSA-N
XLogP6.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.52
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium?
The IUPAC name of [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium (CID 160615561) is [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium.
What is the SMILES notation for [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium?
The canonical SMILES for [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium is CC(C)(C)COc1ccc([S+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium?
The InChIKey is RRIIUBFYPUHEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25OS/c1-23(2,3)18-24-19-14-16-22(17-15-19)25(20-10-6-4-7-11-20)21-12-8-5-9-13-21/h4-17H,18H2,1-3H3/q+1.
What are the key properties of [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium?
[4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium has a molecular weight of 349.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropoxy)phenyl]-diphenylsulfanium is sourced from PubChem (CID 160615561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).