1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one

C12H21NOS2 — CID 143826256

IUPAC1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one
SMILESCCSSCCCC(=O)N1CCCC12CC2
InChIInChI=1S/C12H21NOS2/c1-2-15-16-10-3-5-11(14)13-9-4-6-12(13)7-8-12/h2-10H2,1H3
InChIKeyGEVLYAJFFCKVPP-UHFFFAOYSA-N
MW259.44 g/mol
LogP3.32
Rot. Bonds6

About 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one

1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one (PubChem CID 143826256) has the molecular formula C12H21NOS2 and a molecular weight of 259.44 g/mol. Its IUPAC name is 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one.

Molecular Properties

Compound Name1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one
PubChem CID143826256
Molecular FormulaC12H21NOS2
Molecular Weight259.44 g/mol
Exact Mass259.11
IUPAC Name1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one
SMILESCCSSCCCC(=O)N1CCCC12CC2
InChIInChI=1S/C12H21NOS2/c1-2-15-16-10-3-5-11(14)13-9-4-6-12(13)7-8-12/h2-10H2,1H3
InChIKeyGEVLYAJFFCKVPP-UHFFFAOYSA-N
XLogP3.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.44
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one?
The IUPAC name of 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one (CID 143826256) is 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one.
What is the SMILES notation for 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one?
The canonical SMILES for 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one is CCSSCCCC(=O)N1CCCC12CC2.
What is the InChIKey of 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one?
The InChIKey is GEVLYAJFFCKVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NOS2/c1-2-15-16-10-3-5-11(14)13-9-4-6-12(13)7-8-12/h2-10H2,1H3.
What are the key properties of 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one?
1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one has a molecular weight of 259.44 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azaspiro[2.4]heptan-4-yl)-4-(ethyldisulfanyl)butan-1-one is sourced from PubChem (CID 143826256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).