4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one

C13H15NO3S2 — CID 22694167

IUPAC4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one
SMILESO=C1CSC2(CCS(=O)(=O)C2)N1Cc1ccccc1
InChIInChI=1S/C13H15NO3S2/c15-12-9-18-13(6-7-19(16,17)10-13)14(12)8-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyNFLZBELSPJFBGV-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.28
Rot. Bonds2

About 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one

4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one (PubChem CID 22694167) has the molecular formula C13H15NO3S2 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one.

Molecular Properties

Compound Name4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one
PubChem CID22694167
Molecular FormulaC13H15NO3S2
Molecular Weight297.40 g/mol
Exact Mass297.05
IUPAC Name4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one
SMILESO=C1CSC2(CCS(=O)(=O)C2)N1Cc1ccccc1
InChIInChI=1S/C13H15NO3S2/c15-12-9-18-13(6-7-19(16,17)10-13)14(12)8-11-4-2-1-3-5-11/h1-5H,6-10H2
InChIKeyNFLZBELSPJFBGV-UHFFFAOYSA-N
XLogP1.28
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-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 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one?
The IUPAC name of 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one (CID 22694167) is 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one.
What is the SMILES notation for 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one?
The canonical SMILES for 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one is O=C1CSC2(CCS(=O)(=O)C2)N1Cc1ccccc1.
What is the InChIKey of 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one?
The InChIKey is NFLZBELSPJFBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3S2/c15-12-9-18-13(6-7-19(16,17)10-13)14(12)8-11-4-2-1-3-5-11/h1-5H,6-10H2.
What are the key properties of 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one?
4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one has a molecular weight of 297.40 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7,7-dioxo-1,7λ6-dithia-4-azaspiro[4.4]nonan-3-one is sourced from PubChem (CID 22694167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).