1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one

C16H28O2S — CID 171950099

IUPAC1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C16H28O2S/c1-2-3-4-5-6-10-16(17)13-11-14-8-7-9-15(12-13)19(14)18/h13-15H,2-12H2,1H3
InChIKeyVLDVKGNNZMCKKU-UHFFFAOYSA-N
MW284.46 g/mol
LogP4.00
Rot. Bonds7

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

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one (PubChem CID 171950099) has the molecular formula C16H28O2S and a molecular weight of 284.46 g/mol. Its IUPAC name is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one.

Molecular Properties

Compound Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
PubChem CID171950099
Molecular FormulaC16H28O2S
Molecular Weight284.46 g/mol
Exact Mass284.18
IUPAC Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one
SMILESCCCCCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C16H28O2S/c1-2-3-4-5-6-10-16(17)13-11-14-8-7-9-15(12-13)19(14)18/h13-15H,2-12H2,1H3
InChIKeyVLDVKGNNZMCKKU-UHFFFAOYSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.46
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)non-8-en-1-one
CID 171945402
1-cyclobutyldodecan-1-one
CID 115811550
5-oxo-5-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pentanenitrile
CID 171938440
3-methoxy-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)propan-1-one
CID 171938202
1-(9,9-dioxo-9λ6-thiabicyclo[3.3.1]nonan-3-yl)hexadecan-1-one
CID 171939342
1-cyclohexyldecan-1-one
CID 63409715
1-(3-bicyclo[3.1.0]hexanyl)tridecan-1-one
CID 114969082
1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)dodec-11-en-1-one
CID 171948467
1-(3-ethylcyclohexyl)decan-1-one
CID 65401916
1-(8-azabicyclo[3.2.1]octan-3-yl)undecan-1-one
CID 171941682
4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
CID 171938636
1-(3-ethylcyclopentyl)tridecan-1-one
CID 65406595

Frequently Asked Questions

What is the IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one?
The IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one (CID 171950099) is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one.
What is the SMILES notation for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one?
The canonical SMILES for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one is CCCCCCCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one?
The InChIKey is VLDVKGNNZMCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O2S/c1-2-3-4-5-6-10-16(17)13-11-14-8-7-9-15(12-13)19(14)18/h13-15H,2-12H2,1H3.
What are the key properties of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one?
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)octan-1-one has a molecular weight of 284.46 g/mol, XLogP of 4.00, 7 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)octan-1-one is sourced from PubChem (CID 171950099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).