5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one

C14H22O2S — CID 171937924

IUPAC5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C14H22O2S/c1-10(2)4-3-5-14(15)11-8-12-6-7-13(9-11)17(12)16/h4,11-13H,3,5-9H2,1-2H3
InChIKeyUDCDGEUHVMTWSF-UHFFFAOYSA-N
MW254.39 g/mol
LogP2.99
Rot. Bonds4

About 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one

5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one (PubChem CID 171937924) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one.

Molecular Properties

Compound Name5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one
PubChem CID171937924
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one
SMILESCC(C)=CCCC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C14H22O2S/c1-10(2)4-3-5-14(15)11-8-12-6-7-13(9-11)17(12)16/h4,11-13H,3,5-9H2,1-2H3
InChIKeyUDCDGEUHVMTWSF-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one?
The IUPAC name of 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one (CID 171937924) is 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one.
What is the SMILES notation for 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one?
The canonical SMILES for 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one is CC(C)=CCCC(=O)C1CC2CCC(C1)S2=O.
What is the InChIKey of 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one?
The InChIKey is UDCDGEUHVMTWSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O2S/c1-10(2)4-3-5-14(15)11-8-12-6-7-13(9-11)17(12)16/h4,11-13H,3,5-9H2,1-2H3.
What are the key properties of 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one?
5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one has a molecular weight of 254.39 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)hex-4-en-1-one is sourced from PubChem (CID 171937924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).