4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one

C16H29NO2S — CID 15955377

IUPAC4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCN1C(=O)CS(=O)C12CCCCC2
InChIInChI=1S/C16H29NO2S/c1-2-3-4-5-6-10-13-17-15(18)14-20(19)16(17)11-8-7-9-12-16/h2-14H2,1H3
InChIKeyVKDJPGCCHRREEA-UHFFFAOYSA-N
MW299.48 g/mol
LogP3.60
Rot. Bonds7

About 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one

4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one (PubChem CID 15955377) has the molecular formula C16H29NO2S and a molecular weight of 299.48 g/mol. Its IUPAC name is 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one
PubChem CID15955377
Molecular FormulaC16H29NO2S
Molecular Weight299.48 g/mol
Exact Mass299.19
IUPAC Name4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one
SMILESCCCCCCCCN1C(=O)CS(=O)C12CCCCC2
InChIInChI=1S/C16H29NO2S/c1-2-3-4-5-6-10-13-17-15(18)14-20(19)16(17)11-8-7-9-12-16/h2-14H2,1H3
InChIKeyVKDJPGCCHRREEA-UHFFFAOYSA-N
XLogP3.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.48
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one?
The IUPAC name of 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one (CID 15955377) is 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one.
What is the SMILES notation for 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one?
The canonical SMILES for 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one is CCCCCCCCN1C(=O)CS(=O)C12CCCCC2.
What is the InChIKey of 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one?
The InChIKey is VKDJPGCCHRREEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO2S/c1-2-3-4-5-6-10-13-17-15(18)14-20(19)16(17)11-8-7-9-12-16/h2-14H2,1H3.
What are the key properties of 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one?
4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one has a molecular weight of 299.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-1-oxo-1λ4-thia-4-azaspiro[4.5]decan-3-one is sourced from PubChem (CID 15955377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).