dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium

C15H29OS+ — CID 18547532

IUPACdibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium
SMILESCCCC[S+](CCCC)CC(=O)C1CCCC1
InChIInChI=1S/C15H29OS/c1-3-5-11-17(12-6-4-2)13-15(16)14-9-7-8-10-14/h14H,3-13H2,1-2H3/q+1
InChIKeyKOWHYDPZFVPNBV-UHFFFAOYSA-N
MW257.46 g/mol
LogP3.96
Rot. Bonds9

About dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium

dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium (PubChem CID 18547532) has the molecular formula C15H29OS+ and a molecular weight of 257.46 g/mol. Its IUPAC name is dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium.

Molecular Properties

Compound Namedibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium
PubChem CID18547532
Molecular FormulaC15H29OS+
Molecular Weight257.46 g/mol
Exact Mass257.19
IUPAC Namedibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium
SMILESCCCC[S+](CCCC)CC(=O)C1CCCC1
InChIInChI=1S/C15H29OS/c1-3-5-11-17(12-6-4-2)13-15(16)14-9-7-8-10-14/h14H,3-13H2,1-2H3/q+1
InChIKeyKOWHYDPZFVPNBV-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.46
LogP ≤ 53.96
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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Frequently Asked Questions

What is the IUPAC name of dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium?
The IUPAC name of dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium (CID 18547532) is dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium.
What is the SMILES notation for dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium?
The canonical SMILES for dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium is CCCC[S+](CCCC)CC(=O)C1CCCC1.
What is the InChIKey of dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium?
The InChIKey is KOWHYDPZFVPNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29OS/c1-3-5-11-17(12-6-4-2)13-15(16)14-9-7-8-10-14/h14H,3-13H2,1-2H3/q+1.
What are the key properties of dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium?
dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium has a molecular weight of 257.46 g/mol, XLogP of 3.96, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-(2-cyclopentyl-2-oxoethyl)sulfanium is sourced from PubChem (CID 18547532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).