dibutyl(phenacyl)sulfanium bromide

C16H25BrOS — CID 10545452

IUPACdibutyl(phenacyl)sulfanium bromide
SMILESCCCC[S+](CCCC)CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C16H25OS.BrH/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;/h7-11H,3-6,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIKMZGNSIDAQIJU-UHFFFAOYSA-M
MW345.35 g/mol
LogP1.09
Rot. Bonds9

About dibutyl(phenacyl)sulfanium bromide

dibutyl(phenacyl)sulfanium bromide (PubChem CID 10545452) has the molecular formula C16H25BrOS and a molecular weight of 345.35 g/mol. Its IUPAC name is dibutyl(phenacyl)sulfanium bromide.

Molecular Properties

Compound Namedibutyl(phenacyl)sulfanium bromide
PubChem CID10545452
Molecular FormulaC16H25BrOS
Molecular Weight345.35 g/mol
Exact Mass344.08
IUPAC Namedibutyl(phenacyl)sulfanium bromide
SMILESCCCC[S+](CCCC)CC(=O)c1ccccc1.[Br-]
InChIInChI=1S/C16H25OS.BrH/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;/h7-11H,3-6,12-14H2,1-2H3;1H/q+1;/p-1
InChIKeyIKMZGNSIDAQIJU-UHFFFAOYSA-M
XLogP1.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 51.09
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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Related Compounds

dihexyl(phenacyl)sulfanium
CID 23522392
dibutyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139727840
dioctadecyl(phenacyl)sulfanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139728076
ethane;1-phenylpentan-1-one
CID 143728184
1-phenylheptadecan-1-one
CID 577626
1-phenylbutan-1-one
CID 10315
1-phenyl(111C)propan-1-one
CID 11159350
2,3-dihydroxypropyl-ethyl-phenacylsulfanium
CID 23522374
1-phenylbutan-1-one;hydrobromide
CID 139638507
hexane;1-phenylethanone
CID 160797049
1-phenylnonane-1,4-dione
CID 570990
1-phenylpropan-1-one;zirconium
CID 173295106

Frequently Asked Questions

What is the IUPAC name of dibutyl(phenacyl)sulfanium bromide?
The IUPAC name of dibutyl(phenacyl)sulfanium bromide (CID 10545452) is dibutyl(phenacyl)sulfanium bromide.
What is the SMILES notation for dibutyl(phenacyl)sulfanium bromide?
The canonical SMILES for dibutyl(phenacyl)sulfanium bromide is CCCC[S+](CCCC)CC(=O)c1ccccc1.[Br-].
What is the InChIKey of dibutyl(phenacyl)sulfanium bromide?
The InChIKey is IKMZGNSIDAQIJU-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25OS.BrH/c1-3-5-12-18(13-6-4-2)14-16(17)15-10-8-7-9-11-15;/h7-11H,3-6,12-14H2,1-2H3;1H/q+1;/p-1.
What are the key properties of dibutyl(phenacyl)sulfanium bromide?
dibutyl(phenacyl)sulfanium bromide has a molecular weight of 345.35 g/mol, XLogP of 1.09, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl(phenacyl)sulfanium bromide is sourced from PubChem (CID 10545452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).