dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium

C24H49OS+ — CID 23326584

IUPACdibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium
SMILESCCCC[S+](CCCC)CCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C24H49OS/c1-3-5-21-26(22-6-4-2)23-16-14-12-10-8-7-9-11-13-15-18-24-19-17-20-25-24/h24H,3-23H2,1-2H3/q+1
InChIKeyGJMBMXJDVQNZGO-UHFFFAOYSA-N
MW385.72 g/mol
LogP7.68
Rot. Bonds19

About dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium

dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium (PubChem CID 23326584) has the molecular formula C24H49OS+ and a molecular weight of 385.72 g/mol. Its IUPAC name is dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium.

Molecular Properties

Compound Namedibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium
PubChem CID23326584
Molecular FormulaC24H49OS+
Molecular Weight385.72 g/mol
Exact Mass385.35
IUPAC Namedibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium
SMILESCCCC[S+](CCCC)CCCCCCCCCCCCC1CCCO1
InChIInChI=1S/C24H49OS/c1-3-5-21-26(22-6-4-2)23-16-14-12-10-8-7-9-11-13-15-18-24-19-17-20-25-24/h24H,3-23H2,1-2H3/q+1
InChIKeyGJMBMXJDVQNZGO-UHFFFAOYSA-N
XLogP7.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.72
LogP ≤ 57.68
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'}

Analyze dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium?
The IUPAC name of dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium (CID 23326584) is dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium.
What is the SMILES notation for dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium?
The canonical SMILES for dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium is CCCC[S+](CCCC)CCCCCCCCCCCCC1CCCO1.
What is the InChIKey of dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium?
The InChIKey is GJMBMXJDVQNZGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H49OS/c1-3-5-21-26(22-6-4-2)23-16-14-12-10-8-7-9-11-13-15-18-24-19-17-20-25-24/h24H,3-23H2,1-2H3/q+1.
What are the key properties of dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium?
dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium has a molecular weight of 385.72 g/mol, XLogP of 7.68, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl-[12-(oxolan-2-yl)dodecyl]sulfanium is sourced from PubChem (CID 23326584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).