(2-tert-butylphenyl)-diphenylsulfanium bromide

C22H23BrS — CID 86667399

IUPAC(2-tert-butylphenyl)-diphenylsulfanium bromide
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H23S.BrH/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;/h4-17H,1-3H3;1H/q+1;/p-1
InChIKeyYLDYGUVJBIEIJG-UHFFFAOYSA-M
MW399.40 g/mol
LogP3.08
Rot. Bonds3

About (2-tert-butylphenyl)-diphenylsulfanium bromide

(2-tert-butylphenyl)-diphenylsulfanium bromide (PubChem CID 86667399) has the molecular formula C22H23BrS and a molecular weight of 399.40 g/mol. Its IUPAC name is (2-tert-butylphenyl)-diphenylsulfanium bromide.

Molecular Properties

Compound Name(2-tert-butylphenyl)-diphenylsulfanium bromide
PubChem CID86667399
Molecular FormulaC22H23BrS
Molecular Weight399.40 g/mol
Exact Mass398.07
IUPAC Name(2-tert-butylphenyl)-diphenylsulfanium bromide
SMILESCC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C22H23S.BrH/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;/h4-17H,1-3H3;1H/q+1;/p-1
InChIKeyYLDYGUVJBIEIJG-UHFFFAOYSA-M
XLogP3.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 53.08
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 (2-tert-butylphenyl)-diphenylsulfanium bromide?
The IUPAC name of (2-tert-butylphenyl)-diphenylsulfanium bromide (CID 86667399) is (2-tert-butylphenyl)-diphenylsulfanium bromide.
What is the SMILES notation for (2-tert-butylphenyl)-diphenylsulfanium bromide?
The canonical SMILES for (2-tert-butylphenyl)-diphenylsulfanium bromide is CC(C)(C)c1ccccc1[S+](c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of (2-tert-butylphenyl)-diphenylsulfanium bromide?
The InChIKey is YLDYGUVJBIEIJG-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23S.BrH/c1-22(2,3)20-16-10-11-17-21(20)23(18-12-6-4-7-13-18)19-14-8-5-9-15-19;/h4-17H,1-3H3;1H/q+1;/p-1.
What are the key properties of (2-tert-butylphenyl)-diphenylsulfanium bromide?
(2-tert-butylphenyl)-diphenylsulfanium bromide has a molecular weight of 399.40 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butylphenyl)-diphenylsulfanium bromide is sourced from PubChem (CID 86667399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).