5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one

C9H14N2OS — CID 137197563

IUPAC5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one
SMILESCCCC/N=C1/NC(=O)C2(CC2)S1
InChIInChI=1S/C9H14N2OS/c1-2-3-6-10-8-11-7(12)9(13-8)4-5-9/h2-6H2,1H3,(H,10,11,12)
InChIKeySXMOQJFGXQONET-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.54
Rot. Bonds3

About 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one

5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one (PubChem CID 137197563) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one
PubChem CID137197563
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one
SMILESCCCC/N=C1/NC(=O)C2(CC2)S1
InChIInChI=1S/C9H14N2OS/c1-2-3-6-10-8-11-7(12)9(13-8)4-5-9/h2-6H2,1H3,(H,10,11,12)
InChIKeySXMOQJFGXQONET-UHFFFAOYSA-N
XLogP1.54
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one?
The IUPAC name of 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one (CID 137197563) is 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one is CCCC/N=C1/NC(=O)C2(CC2)S1.
What is the InChIKey of 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one?
The InChIKey is SXMOQJFGXQONET-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-2-3-6-10-8-11-7(12)9(13-8)4-5-9/h2-6H2,1H3,(H,10,11,12).
What are the key properties of 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one?
5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one has a molecular weight of 198.29 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylimino-4-thia-6-azaspiro[2.4]heptan-7-one is sourced from PubChem (CID 137197563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).