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

C14H22O2S — CID 171938636

IUPAC4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
SMILESCC(C)=CCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C14H22O2S/c1-10(2)6-7-14(15)11-8-12-4-3-5-13(9-11)17(12)16/h6,11-13H,3-5,7-9H2,1-2H3
InChIKeyGNADEJRWCOQENN-UHFFFAOYSA-N
MW254.39 g/mol
LogP2.99
Rot. Bonds3

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

4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one (PubChem CID 171938636) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
PubChem CID171938636
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one
SMILESCC(C)=CCC(=O)C1CC2CCCC(C1)S2=O
InChIInChI=1S/C14H22O2S/c1-10(2)6-7-14(15)11-8-12-4-3-5-13(9-11)17(12)16/h6,11-13H,3-5,7-9H2,1-2H3
InChIKeyGNADEJRWCOQENN-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R,4S)-3-acetyl-2-oxo-2lambda4-thiabicyclo[2.2.2]oct-5-en-3-yl]ethanone
CID 10955265
4-Methyl-1-(methylsulfinylmethyl)-7-thiabicyclo[3.3.1]non-3-en-2-one-7-oxide
CID 129777942
4-(3-Methylsulfonylcyclohexyl)cyclohex-3-en-1-one
CID 83262497
4-Ethylsulfonyl-1-(4-methylcyclohexen-1-yl)butan-1-one
CID 103451246
2-(Cyclohexen-1-yl)-1-(3-methylsulfonylcyclohexyl)ethanone
CID 113549613
1-(9-Oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937884
1-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)hept-6-en-1-one
CID 171937885
5-Methyl-1-(8-oxo-8lambda4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one
CID 171937924
1-(8,8-Dioxo-8lambda6-thiabicyclo[3.2.1]octan-3-yl)-5-methylhex-4-en-1-one
CID 171937925
5-Methyl-1-(9-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one
CID 171937932
5-Methyl-1-(9-oxo-9lambda4-thiabicyclo[3.3.1]nonan-3-yl)hex-4-en-1-one
CID 171937933
1-(9,9-Dioxo-9lambda6-thiabicyclo[3.3.1]nonan-3-yl)-5-methylhex-4-en-1-one
CID 171937934

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one?
The IUPAC name of 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one (CID 171938636) is 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one.
What is the SMILES notation for 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one?
The canonical SMILES for 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one is CC(C)=CCC(=O)C1CC2CCCC(C1)S2=O.
What is the InChIKey of 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one?
The InChIKey is GNADEJRWCOQENN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-10(2)6-7-14(15)11-8-12-4-3-5-13(9-11)17(12)16/h6,11-13H,3-5,7-9H2,1-2H3.
What are the key properties of 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one?
4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one has a molecular weight of 254.39 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)pent-3-en-1-one is sourced from PubChem (CID 171938636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).