5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one

C15H24O2S — CID 171937933

IUPAC5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H24O2S/c1-11(2)5-3-8-15(16)12-9-13-6-4-7-14(10-12)18(13)17/h5,12-14H,3-4,6-10H2,1-2H3
InChIKeyDENKYJZMHDBMCD-UHFFFAOYSA-N
MW268.42 g/mol
LogP3.38
Rot. Bonds4

About 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one

5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one (PubChem CID 171937933) has the molecular formula C15H24O2S and a molecular weight of 268.42 g/mol. Its IUPAC name is 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one.

Molecular Properties

Compound Name5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one
PubChem CID171937933
Molecular FormulaC15H24O2S
Molecular Weight268.42 g/mol
Exact Mass268.15
IUPAC Name5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C15H24O2S/c1-11(2)5-3-8-15(16)12-9-13-6-4-7-14(10-12)18(13)17/h5,12-14H,3-4,6-10H2,1-2H3
InChIKeyDENKYJZMHDBMCD-UHFFFAOYSA-N
XLogP3.38
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one?
The IUPAC name of 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one (CID 171937933) is 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one.
What is the SMILES notation for 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one?
The canonical SMILES for 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one is CC(C)=CCCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one?
The InChIKey is DENKYJZMHDBMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O2S/c1-11(2)5-3-8-15(16)12-9-13-6-4-7-14(10-12)18(13)17/h5,12-14H,3-4,6-10H2,1-2H3.
What are the key properties of 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one?
5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one has a molecular weight of 268.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one is sourced from PubChem (CID 171937933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).