1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one

C15H24O2S — CID 171937884

IUPAC1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H24O2S/c1-2-3-4-5-9-15(16)12-10-13-7-6-8-14(11-12)18(13)17/h2,12-14H,1,3-11H2
InChIKeyMVIIQULWVHOIBF-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.38
Rot. Bonds6

About 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one

1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one (PubChem CID 171937884) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one.

Molecular Properties

Compound Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
PubChem CID171937884
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
SMILESC=CCCCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H24O2S/c1-2-3-4-5-9-15(16)12-10-13-7-6-8-14(11-12)18(13)17/h2,12-14H,1,3-11H2
InChIKeyMVIIQULWVHOIBF-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.42
LogP ≤ 53.38
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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Frequently Asked Questions

What is the IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The IUPAC name of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one (CID 171937884) is 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one.
What is the SMILES notation for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The canonical SMILES for 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one is C=CCCCCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
The InChIKey is MVIIQULWVHOIBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-2-3-4-5-9-15(16)12-10-13-7-6-8-14(11-12)18(13)17/h2,12-14H,1,3-11H2.
What are the key properties of 1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one?
1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one has a molecular weight of 268.42 g/mol, XLogP of 3.38, 6 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)hept-6-en-1-one is sourced from PubChem (CID 171937884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).