ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate

C13H24O3SSi — CID 175006753

IUPACethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(SC(C)=O)C1[Si](C)(C)C
InChIInChI=1S/C13H24O3SSi/c1-7-16-12(15)13(3)8-10(17-9(2)14)11(13)18(4,5)6/h10-11H,7-8H2,1-6H3
InChIKeyJLTKLEPSYZPWNC-UHFFFAOYSA-N
MW288.49 g/mol
LogP3.32
Rot. Bonds4

About ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate

ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate (PubChem CID 175006753) has the molecular formula C13H24O3SSi and a molecular weight of 288.49 g/mol. Its IUPAC name is ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate
PubChem CID175006753
Molecular FormulaC13H24O3SSi
Molecular Weight288.49 g/mol
Exact Mass288.12
IUPAC Nameethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1(C)CC(SC(C)=O)C1[Si](C)(C)C
InChIInChI=1S/C13H24O3SSi/c1-7-16-12(15)13(3)8-10(17-9(2)14)11(13)18(4,5)6/h10-11H,7-8H2,1-6H3
InChIKeyJLTKLEPSYZPWNC-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.49
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,3R,5R)-5-acetyloxy-3-methyloxolane-2,3-dicarboxylate
CID 70896745
diethyl 1,2,3-trimethylcyclopentane-1,3-dicarboxylate
CID 143831911
ethyl 2-methyl-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 130627068
ethyl 4-chlorosulfonyl-1-methyl-2-trimethylsilylcyclohexane-1-carboxylate
CID 175004346
ethyl 4-amino-3-methyloxolane-3-carboxylate
CID 66250331
ethyl 3-fluoro-1-methylcyclobutane-1-carboxylate
CID 89136662
trans-ethyl (1S,2R)-1-methyl-2-prop-1-en-2-ylcyclobutane-1-carboxylate
CID 102361775
ethyl 4-(2-ethoxycarbonyl-2-methyl-1,3-dioxolan-4-yl)-2-methyl-1,3-dioxolane-2-carboxylate
CID 70875273
ethyl 8-hydroxy-7-methyl-1,4-dioxaspiro[4.5]decane-7-carboxylate
CID 14525142
diethyl 2-fluorocyclopropane-1,1-dicarboxylate
CID 134464391
ethyl (2S,3R)-2,3-dimethyloxirane-2-carboxylate
CID 45090035
ethyl 8-methyltricyclo[3.2.1.03,8]octane-3-carboxylate
CID 143508275

Frequently Asked Questions

What is the IUPAC name of ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate (CID 175006753) is ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate is CCOC(=O)C1(C)CC(SC(C)=O)C1[Si](C)(C)C.
What is the InChIKey of ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate?
The InChIKey is JLTKLEPSYZPWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O3SSi/c1-7-16-12(15)13(3)8-10(17-9(2)14)11(13)18(4,5)6/h10-11H,7-8H2,1-6H3.
What are the key properties of ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate?
ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate has a molecular weight of 288.49 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-acetylsulfanyl-1-methyl-2-trimethylsilylcyclobutane-1-carboxylate is sourced from PubChem (CID 175006753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).