(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide

C20H19BrOS — CID 165110171

IUPAC(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.[Br-]
InChIInChI=1S/C20H18OS.BrH/c1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14H,1-2H3;1H
InChIKeyZUTWYQUZPSDXQH-UHFFFAOYSA-N
MW387.34 g/mol
LogP2.11
Rot. Bonds3

About (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide

(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide (PubChem CID 165110171) has the molecular formula C20H19BrOS and a molecular weight of 387.34 g/mol. Its IUPAC name is (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide.

Molecular Properties

Compound Name(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
PubChem CID165110171
Molecular FormulaC20H19BrOS
Molecular Weight387.34 g/mol
Exact Mass386.03
IUPAC Name(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide
SMILESCc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.[Br-]
InChIInChI=1S/C20H18OS.BrH/c1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14H,1-2H3;1H
InChIKeyZUTWYQUZPSDXQH-UHFFFAOYSA-N
XLogP2.11
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.34
LogP ≤ 52.11
H-Bond Donors ≤ 51
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-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide?
The IUPAC name of (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide (CID 165110171) is (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide.
What is the SMILES notation for (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide?
The canonical SMILES for (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide is Cc1cc([S+](c2ccccc2)c2ccccc2)cc(C)c1O.[Br-].
What is the InChIKey of (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide?
The InChIKey is ZUTWYQUZPSDXQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18OS.BrH/c1-15-13-19(14-16(2)20(15)21)22(17-9-5-3-6-10-17)18-11-7-4-8-12-18;/h3-14H,1-2H3;1H.
What are the key properties of (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide?
(4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide has a molecular weight of 387.34 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxy-3,5-dimethylphenyl)-diphenylsulfanium bromide is sourced from PubChem (CID 165110171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).