dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium

C19H35OS+ — CID 59999966

IUPACdihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium
SMILESCCCCCC[S+](CCCCCC)C12CCC(CC1=O)C2
InChIInChI=1S/C19H35OS/c1-3-5-7-9-13-21(14-10-8-6-4-2)19-12-11-17(16-19)15-18(19)20/h17H,3-16H2,1-2H3/q+1
InChIKeyYIILZCQUFPLXRZ-UHFFFAOYSA-N
MW311.56 g/mol
LogP5.28
Rot. Bonds11

About dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium

dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium (PubChem CID 59999966) has the molecular formula C19H35OS+ and a molecular weight of 311.56 g/mol. Its IUPAC name is dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium.

Molecular Properties

Compound Namedihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium
PubChem CID59999966
Molecular FormulaC19H35OS+
Molecular Weight311.56 g/mol
Exact Mass311.24
IUPAC Namedihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium
SMILESCCCCCC[S+](CCCCCC)C12CCC(CC1=O)C2
InChIInChI=1S/C19H35OS/c1-3-5-7-9-13-21(14-10-8-6-4-2)19-12-11-17(16-19)15-18(19)20/h17H,3-16H2,1-2H3/q+1
InChIKeyYIILZCQUFPLXRZ-UHFFFAOYSA-N
XLogP5.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.56
LogP ≤ 55.28
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 dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)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 dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium?
The IUPAC name of dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium (CID 59999966) is dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium.
What is the SMILES notation for dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium?
The canonical SMILES for dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium is CCCCCC[S+](CCCCCC)C12CCC(CC1=O)C2.
What is the InChIKey of dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium?
The InChIKey is YIILZCQUFPLXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35OS/c1-3-5-7-9-13-21(14-10-8-6-4-2)19-12-11-17(16-19)15-18(19)20/h17H,3-16H2,1-2H3/q+1.
What are the key properties of dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium?
dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium has a molecular weight of 311.56 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dihexyl-(2-oxo-1-bicyclo[2.2.1]heptanyl)sulfanium is sourced from PubChem (CID 59999966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).