1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one

C17H28O2S — CID 171945402

IUPAC1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one
SMILESC=CCCCCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-11-17(18)14-12-15-9-8-10-16(13-14)20(15)19/h2,14-16H,1,3-13H2
InChIKeyMOALBHRABWIAQU-UHFFFAOYSA-N
MW296.48 g/mol
LogP4.16
Rot. Bonds8

About 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one (PubChem CID 171945402) has the molecular formula C17H28O2S and a molecular weight of 296.48 g/mol. Its IUPAC name is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one.

Molecular Properties

Compound Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one
PubChem CID171945402
Molecular FormulaC17H28O2S
Molecular Weight296.48 g/mol
Exact Mass296.18
IUPAC Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one
SMILESC=CCCCCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C17H28O2S/c1-2-3-4-5-6-7-11-17(18)14-12-15-9-8-10-16(13-14)20(15)19/h2,14-16H,1,3-13H2
InChIKeyMOALBHRABWIAQU-UHFFFAOYSA-N
XLogP4.16
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.48
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
CID 171948467
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
CID 171950099
1-(9-azabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937877
5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
CID 171938440
1-(8-oxabicyclo[3.2.1]octan-3-yl)undec-10-en-1-one
CID 171941663
3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171938202
1-piperidin-3-yloct-7-en-1-one
CID 107010785
4-hexadec-15-enoylazepan-2-one
CID 67914860
tert-butyl 3-dec-9-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946046
4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
CID 171938636
1-(oxolan-3-yl)oct-7-en-1-one
CID 107008260
1-(thiolan-2-yl)oct-7-en-1-one
CID 57023203

Frequently Asked Questions

What is the IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one?
The IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one (CID 171945402) is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one.
What is the SMILES notation for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one?
The canonical SMILES for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one is C=CCCCCCCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one?
The InChIKey is MOALBHRABWIAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2S/c1-2-3-4-5-6-7-11-17(18)14-12-15-9-8-10-16(13-14)20(15)19/h2,14-16H,1,3-13H2.
What are the key properties of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one?
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one has a molecular weight of 296.48 g/mol, XLogP of 4.16, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one is sourced from PubChem (CID 171945402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).