dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium

C25H51OS+ — CID 23326670

IUPACdioctyl-[5-(oxolan-2-yl)pentyl]sulfanium
SMILESCCCCCCCC[S+](CCCCCCCC)CCCCCC1CCCO1
InChIInChI=1S/C25H51OS/c1-3-5-7-9-11-15-22-27(23-16-12-10-8-6-4-2)24-17-13-14-19-25-20-18-21-26-25/h25H,3-24H2,1-2H3/q+1
InChIKeyJBZYHLXQPPDSLW-UHFFFAOYSA-N
MW399.75 g/mol
LogP8.07
Rot. Bonds20

About dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium

dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium (PubChem CID 23326670) has the molecular formula C25H51OS+ and a molecular weight of 399.75 g/mol. Its IUPAC name is dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium.

Molecular Properties

Compound Namedioctyl-[5-(oxolan-2-yl)pentyl]sulfanium
PubChem CID23326670
Molecular FormulaC25H51OS+
Molecular Weight399.75 g/mol
Exact Mass399.37
IUPAC Namedioctyl-[5-(oxolan-2-yl)pentyl]sulfanium
SMILESCCCCCCCC[S+](CCCCCCCC)CCCCCC1CCCO1
InChIInChI=1S/C25H51OS/c1-3-5-7-9-11-15-22-27(23-16-12-10-8-6-4-2)24-17-13-14-19-25-20-18-21-26-25/h25H,3-24H2,1-2H3/q+1
InChIKeyJBZYHLXQPPDSLW-UHFFFAOYSA-N
XLogP8.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds20
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.75
LogP ≤ 58.07
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 dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium?
The IUPAC name of dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium (CID 23326670) is dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium.
What is the SMILES notation for dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium?
The canonical SMILES for dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium is CCCCCCCC[S+](CCCCCCCC)CCCCCC1CCCO1.
What is the InChIKey of dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium?
The InChIKey is JBZYHLXQPPDSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H51OS/c1-3-5-7-9-11-15-22-27(23-16-12-10-8-6-4-2)24-17-13-14-19-25-20-18-21-26-25/h25H,3-24H2,1-2H3/q+1.
What are the key properties of dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium?
dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium has a molecular weight of 399.75 g/mol, XLogP of 8.07, 20 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dioctyl-[5-(oxolan-2-yl)pentyl]sulfanium is sourced from PubChem (CID 23326670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).