(1E)-1-phenylselanyl-9-phenylsulfanylcyclononene

C21H24SSe — CID 15363565

IUPAC(1E)-1-phenylselanyl-9-phenylsulfanylcyclononene
SMILESC1=C(/[Se]c2ccccc2)C(Sc2ccccc2)CCCCCC/1
InChIInChI=1S/C21H24SSe/c1-2-10-16-20(22-18-12-6-4-7-13-18)21(17-11-3-1)23-19-14-8-5-9-15-19/h4-9,12-15,17,20H,1-3,10-11,16H2/b21-17+
InChIKeyOTFDWZIFENIKJF-HEHNFIMWSA-N
MW387.45 g/mol
LogP5.42
Rot. Bonds4

About (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene

(1E)-1-phenylselanyl-9-phenylsulfanylcyclononene (PubChem CID 15363565) has the molecular formula C21H24SSe and a molecular weight of 387.45 g/mol. Its IUPAC name is (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene.

Molecular Properties

Compound Name(1E)-1-phenylselanyl-9-phenylsulfanylcyclononene
PubChem CID15363565
Molecular FormulaC21H24SSe
Molecular Weight387.45 g/mol
Exact Mass388.08
IUPAC Name(1E)-1-phenylselanyl-9-phenylsulfanylcyclononene
SMILESC1=C(/[Se]c2ccccc2)C(Sc2ccccc2)CCCCCC/1
InChIInChI=1S/C21H24SSe/c1-2-10-16-20(22-18-12-6-4-7-13-18)21(17-11-3-1)23-19-14-8-5-9-15-19/h4-9,12-15,17,20H,1-3,10-11,16H2/b21-17+
InChIKeyOTFDWZIFENIKJF-HEHNFIMWSA-N
XLogP5.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.45
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene 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 (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene?
The IUPAC name of (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene (CID 15363565) is (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene.
What is the SMILES notation for (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene?
The canonical SMILES for (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene is C1=C(/[Se]c2ccccc2)C(Sc2ccccc2)CCCCCC/1.
What is the InChIKey of (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene?
The InChIKey is OTFDWZIFENIKJF-HEHNFIMWSA-N. The full InChI is InChI=1S/C21H24SSe/c1-2-10-16-20(22-18-12-6-4-7-13-18)21(17-11-3-1)23-19-14-8-5-9-15-19/h4-9,12-15,17,20H,1-3,10-11,16H2/b21-17+.
What are the key properties of (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene?
(1E)-1-phenylselanyl-9-phenylsulfanylcyclononene has a molecular weight of 387.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-phenylselanyl-9-phenylsulfanylcyclononene is sourced from PubChem (CID 15363565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).