8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

C17H22N2O4S — CID 91923826

IUPAC8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCC(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-2-6-15(20)18-11-9-17(10-12-18)19(14-7-4-3-5-8-14)16(21)13-24(17,22)23/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyODFGEMLPXRUMLZ-UHFFFAOYSA-N
MW350.44 g/mol
LogP1.57
Rot. Bonds3

About 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one

8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (PubChem CID 91923826) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.

Molecular Properties

Compound Name8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
PubChem CID91923826
Molecular FormulaC17H22N2O4S
Molecular Weight350.44 g/mol
Exact Mass350.13
IUPAC Name8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one
SMILESCCCC(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O
InChIInChI=1S/C17H22N2O4S/c1-2-6-15(20)18-11-9-17(10-12-18)19(14-7-4-3-5-8-14)16(21)13-24(17,22)23/h3-5,7-8H,2,6,9-13H2,1H3
InChIKeyODFGEMLPXRUMLZ-UHFFFAOYSA-N
XLogP1.57
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.44
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The IUPAC name of 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one (CID 91923826) is 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one.
What is the SMILES notation for 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The canonical SMILES for 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is CCCC(=O)N1CCC2(CC1)N(c1ccccc1)C(=O)CS2(=O)=O.
What is the InChIKey of 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
The InChIKey is ODFGEMLPXRUMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-2-6-15(20)18-11-9-17(10-12-18)19(14-7-4-3-5-8-14)16(21)13-24(17,22)23/h3-5,7-8H,2,6,9-13H2,1H3.
What are the key properties of 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one?
8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one has a molecular weight of 350.44 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyl-1,1-dioxo-4-phenyl-1λ6-thia-4,8-diazaspiro[4.5]decan-3-one is sourced from PubChem (CID 91923826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).