dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium

C26H53OS+ — CID 23326617

IUPACdibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium
SMILESCCCC[S+](CCCC)CCCCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C26H53OS/c1-3-5-23-28(24-6-4-2)25-18-16-14-12-10-8-7-9-11-13-15-17-20-26-21-19-22-27-26/h26H,3-25H2,1-2H3/q+1
InChIKeyZGHGWHMTAUSOAI-UHFFFAOYSA-N
MW413.78 g/mol
LogP8.46
Rot. Bonds21

About dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium

dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium (PubChem CID 23326617) has the molecular formula C26H53OS+ and a molecular weight of 413.78 g/mol. Its IUPAC name is dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium.

Molecular Properties

Compound Namedibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium
PubChem CID23326617
Molecular FormulaC26H53OS+
Molecular Weight413.78 g/mol
Exact Mass413.38
IUPAC Namedibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium
SMILESCCCC[S+](CCCC)CCCCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C26H53OS/c1-3-5-23-28(24-6-4-2)25-18-16-14-12-10-8-7-9-11-13-15-17-20-26-21-19-22-27-26/h26H,3-25H2,1-2H3/q+1
InChIKeyZGHGWHMTAUSOAI-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.78
LogP ≤ 58.46
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 dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium?
The IUPAC name of dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium (CID 23326617) is dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium.
What is the SMILES notation for dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium?
The canonical SMILES for dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium is CCCC[S+](CCCC)CCCCCCCCCCCCCCC1CCCO1.
What is the InChIKey of dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium?
The InChIKey is ZGHGWHMTAUSOAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H53OS/c1-3-5-23-28(24-6-4-2)25-18-16-14-12-10-8-7-9-11-13-15-17-20-26-21-19-22-27-26/h26H,3-25H2,1-2H3/q+1.
What are the key properties of dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium?
dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium has a molecular weight of 413.78 g/mol, XLogP of 8.46, 21 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[14-(oxolan-2-yl)tetradecyl]sulfanium is sourced from PubChem (CID 23326617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).