(4-methylphenyl)-diphenylsulfanium bromide

C19H17BrS — CID 23133059

IUPAC(4-methylphenyl)-diphenylsulfanium bromide
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H17S.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-15H,1H3;1H/q+1;/p-1
InChIKeyLXQKIBHHRQYGMT-UHFFFAOYSA-M
MW357.32 g/mol
LogP2.09
Rot. Bonds3

About (4-methylphenyl)-diphenylsulfanium bromide

(4-methylphenyl)-diphenylsulfanium bromide (PubChem CID 23133059) has the molecular formula C19H17BrS and a molecular weight of 357.32 g/mol. Its IUPAC name is (4-methylphenyl)-diphenylsulfanium bromide.

Molecular Properties

Compound Name(4-methylphenyl)-diphenylsulfanium bromide
PubChem CID23133059
Molecular FormulaC19H17BrS
Molecular Weight357.32 g/mol
Exact Mass356.02
IUPAC Name(4-methylphenyl)-diphenylsulfanium bromide
SMILESCc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Br-]
InChIInChI=1S/C19H17S.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-15H,1H3;1H/q+1;/p-1
InChIKeyLXQKIBHHRQYGMT-UHFFFAOYSA-M
XLogP2.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.32
LogP ≤ 52.09
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 (4-methylphenyl)-diphenylsulfanium bromide?
The IUPAC name of (4-methylphenyl)-diphenylsulfanium bromide (CID 23133059) is (4-methylphenyl)-diphenylsulfanium bromide.
What is the SMILES notation for (4-methylphenyl)-diphenylsulfanium bromide?
The canonical SMILES for (4-methylphenyl)-diphenylsulfanium bromide is Cc1ccc([S+](c2ccccc2)c2ccccc2)cc1.[Br-].
What is the InChIKey of (4-methylphenyl)-diphenylsulfanium bromide?
The InChIKey is LXQKIBHHRQYGMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17S.BrH/c1-16-12-14-19(15-13-16)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18;/h2-15H,1H3;1H/q+1;/p-1.
What are the key properties of (4-methylphenyl)-diphenylsulfanium bromide?
(4-methylphenyl)-diphenylsulfanium bromide has a molecular weight of 357.32 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-diphenylsulfanium bromide is sourced from PubChem (CID 23133059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).