1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one

C13H22O3SSi — CID 171938047

IUPAC1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCC(C1)S2(=O)=O)[Si](C)(C)C
InChIInChI=1S/C13H22O3SSi/c1-9(18(2,3)4)13(14)10-7-11-5-6-12(8-10)17(11,15)16/h10-12H,1,5-8H2,2-4H3
InChIKeyCSNIQGNFRIJHKQ-UHFFFAOYSA-N
MW286.47 g/mol
LogP2.34
Rot. Bonds3

About 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one

1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one (PubChem CID 171938047) has the molecular formula C13H22O3SSi and a molecular weight of 286.47 g/mol. Its IUPAC name is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one.

Molecular Properties

Compound Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one
PubChem CID171938047
Molecular FormulaC13H22O3SSi
Molecular Weight286.47 g/mol
Exact Mass286.11
IUPAC Name1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one
SMILESC=C(C(=O)C1CC2CCC(C1)S2(=O)=O)[Si](C)(C)C
InChIInChI=1S/C13H22O3SSi/c1-9(18(2,3)4)13(14)10-7-11-5-6-12(8-10)17(11,15)16/h10-12H,1,5-8H2,2-4H3
InChIKeyCSNIQGNFRIJHKQ-UHFFFAOYSA-N
XLogP2.34
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.47
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one?
The IUPAC name of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one (CID 171938047) is 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one.
What is the SMILES notation for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one?
The canonical SMILES for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one is C=C(C(=O)C1CC2CCC(C1)S2(=O)=O)[Si](C)(C)C.
What is the InChIKey of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one?
The InChIKey is CSNIQGNFRIJHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3SSi/c1-9(18(2,3)4)13(14)10-7-11-5-6-12(8-10)17(11,15)16/h10-12H,1,5-8H2,2-4H3.
What are the key properties of 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one?
1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one has a molecular weight of 286.47 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)-2-trimethylsilylprop-2-en-1-one is sourced from PubChem (CID 171938047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).