3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one

C12H18O2S — CID 171938312

IUPAC3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C12H18O2S/c1-8(2)5-12(13)9-6-10-3-4-11(7-9)15(10)14/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyYCCOOXHFXFHQKK-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.21
Rot. Bonds2

About 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one

3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one (PubChem CID 171938312) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
PubChem CID171938312
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one
SMILESCC(C)=CC(=O)C1CC2CCC(C1)S2=O
InChIInChI=1S/C12H18O2S/c1-8(2)5-12(13)9-6-10-3-4-11(7-9)15(10)14/h5,9-11H,3-4,6-7H2,1-2H3
InChIKeyYCCOOXHFXFHQKK-UHFFFAOYSA-N
XLogP2.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
The IUPAC name of 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one (CID 171938312) is 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
The canonical SMILES for 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one is CC(C)=CC(=O)C1CC2CCC(C1)S2=O.
What is the InChIKey of 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
The InChIKey is YCCOOXHFXFHQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-8(2)5-12(13)9-6-10-3-4-11(7-9)15(10)14/h5,9-11H,3-4,6-7H2,1-2H3.
What are the key properties of 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one?
3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one has a molecular weight of 226.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)but-2-en-1-one is sourced from PubChem (CID 171938312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).