1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one

C15H24O3S — CID 171937885

IUPAC1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-9-15(16)12-10-13-7-6-8-14(11-12)19(13,17)18/h2,12-14H,1,3-11H2
InChIKeyORKVBBQGUNEBOD-UHFFFAOYSA-N
MW284.42 g/mol
LogP3.05
Rot. Bonds6

About 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one

1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one (PubChem CID 171937885) has the molecular formula C15H24O3S and a molecular weight of 284.42 g/mol. Its IUPAC name is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one.

Molecular Properties

Compound Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
PubChem CID171937885
Molecular FormulaC15H24O3S
Molecular Weight284.42 g/mol
Exact Mass284.14
IUPAC Name1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O
InChIInChI=1S/C15H24O3S/c1-2-3-4-5-9-15(16)12-10-13-7-6-8-14(11-12)19(13,17)18/h2,12-14H,1,3-11H2
InChIKeyORKVBBQGUNEBOD-UHFFFAOYSA-N
XLogP3.05
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-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 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The IUPAC name of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one (CID 171937885) is 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one.
What is the SMILES notation for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The canonical SMILES for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one is C=CCCCCC(=O)C1CC2CCCC(C1)S2(=O)=O.
What is the InChIKey of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The InChIKey is ORKVBBQGUNEBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3S/c1-2-3-4-5-9-15(16)12-10-13-7-6-8-14(11-12)19(13,17)18/h2,12-14H,1,3-11H2.
What are the key properties of 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one has a molecular weight of 284.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one is sourced from PubChem (CID 171937885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).