dihexyl(phenacyl)sulfanium

C20H33OS+ — CID 23522392

IUPACdihexyl(phenacyl)sulfanium
SMILESCCCCCC[S+](CCCCCC)CC(=O)c1ccccc1
InChIInChI=1S/C20H33OS/c1-3-5-7-12-16-22(17-13-8-6-4-2)18-20(21)19-14-10-9-11-15-19/h9-11,14-15H,3-8,12-13,16-18H2,1-2H3/q+1
InChIKeyKFMLUXSBGMYSAR-UHFFFAOYSA-N
MW321.55 g/mol
LogP5.65
Rot. Bonds13

About dihexyl(phenacyl)sulfanium

dihexyl(phenacyl)sulfanium (PubChem CID 23522392) has the molecular formula C20H33OS+ and a molecular weight of 321.55 g/mol. Its IUPAC name is dihexyl(phenacyl)sulfanium.

Molecular Properties

Compound Namedihexyl(phenacyl)sulfanium
PubChem CID23522392
Molecular FormulaC20H33OS+
Molecular Weight321.55 g/mol
Exact Mass321.22
IUPAC Namedihexyl(phenacyl)sulfanium
SMILESCCCCCC[S+](CCCCCC)CC(=O)c1ccccc1
InChIInChI=1S/C20H33OS/c1-3-5-7-12-16-22(17-13-8-6-4-2)18-20(21)19-14-10-9-11-15-19/h9-11,14-15H,3-8,12-13,16-18H2,1-2H3/q+1
InChIKeyKFMLUXSBGMYSAR-UHFFFAOYSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.55
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dihexyl(phenacyl)sulfanium?
The IUPAC name of dihexyl(phenacyl)sulfanium (CID 23522392) is dihexyl(phenacyl)sulfanium.
What is the SMILES notation for dihexyl(phenacyl)sulfanium?
The canonical SMILES for dihexyl(phenacyl)sulfanium is CCCCCC[S+](CCCCCC)CC(=O)c1ccccc1.
What is the InChIKey of dihexyl(phenacyl)sulfanium?
The InChIKey is KFMLUXSBGMYSAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33OS/c1-3-5-7-12-16-22(17-13-8-6-4-2)18-20(21)19-14-10-9-11-15-19/h9-11,14-15H,3-8,12-13,16-18H2,1-2H3/q+1.
What are the key properties of dihexyl(phenacyl)sulfanium?
dihexyl(phenacyl)sulfanium has a molecular weight of 321.55 g/mol, XLogP of 5.65, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl(phenacyl)sulfanium is sourced from PubChem (CID 23522392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).