2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one

C16H26N2OS — CID 135407402

IUPAC2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N/C(=N/C2CCCCCCC2)SC12CCCCC2
InChIInChI=1S/C16H26N2OS/c19-14-16(11-7-4-8-12-16)20-15(18-14)17-13-9-5-2-1-3-6-10-13/h13H,1-12H2,(H,17,18,19)
InChIKeyAOPPTZIKPLJWDF-UHFFFAOYSA-N
MW294.46 g/mol
LogP4.02
Rot. Bonds1

About 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one

2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one (PubChem CID 135407402) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one
PubChem CID135407402
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one
SMILESO=C1N/C(=N/C2CCCCCCC2)SC12CCCCC2
InChIInChI=1S/C16H26N2OS/c19-14-16(11-7-4-8-12-16)20-15(18-14)17-13-9-5-2-1-3-6-10-13/h13H,1-12H2,(H,17,18,19)
InChIKeyAOPPTZIKPLJWDF-UHFFFAOYSA-N
XLogP4.02
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.46
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one 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 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one?
The IUPAC name of 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one (CID 135407402) is 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one.
What is the SMILES notation for 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one?
The canonical SMILES for 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one is O=C1N/C(=N/C2CCCCCCC2)SC12CCCCC2.
What is the InChIKey of 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one?
The InChIKey is AOPPTZIKPLJWDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2OS/c19-14-16(11-7-4-8-12-16)20-15(18-14)17-13-9-5-2-1-3-6-10-13/h13H,1-12H2,(H,17,18,19).
What are the key properties of 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one?
2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one has a molecular weight of 294.46 g/mol, XLogP of 4.02, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctylimino-1-thia-3-azaspiro[4.5]decan-4-one is sourced from PubChem (CID 135407402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).