methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

C11H14O4S — CID 162415827

IUPACmethyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCCSC1CC2C=CC1(C(=O)OC)C(=O)O2
InChIInChI=1S/C11H14O4S/c1-3-16-8-6-7-4-5-11(8,9(12)14-2)10(13)15-7/h4-5,7-8H,3,6H2,1-2H3
InChIKeyORWHBYHUEIFEDV-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.15
Rot. Bonds3

About methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate

methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (PubChem CID 162415827) has the molecular formula C11H14O4S and a molecular weight of 242.30 g/mol. Its IUPAC name is methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.

Molecular Properties

Compound Namemethyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
PubChem CID162415827
Molecular FormulaC11H14O4S
Molecular Weight242.30 g/mol
Exact Mass242.06
IUPAC Namemethyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate
SMILESCCSC1CC2C=CC1(C(=O)OC)C(=O)O2
InChIInChI=1S/C11H14O4S/c1-3-16-8-6-7-4-5-11(8,9(12)14-2)10(13)15-7/h4-5,7-8H,3,6H2,1-2H3
InChIKeyORWHBYHUEIFEDV-UHFFFAOYSA-N
XLogP1.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The IUPAC name of methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate (CID 162415827) is methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate.
What is the SMILES notation for methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The canonical SMILES for methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is CCSC1CC2C=CC1(C(=O)OC)C(=O)O2.
What is the InChIKey of methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
The InChIKey is ORWHBYHUEIFEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O4S/c1-3-16-8-6-7-4-5-11(8,9(12)14-2)10(13)15-7/h4-5,7-8H,3,6H2,1-2H3.
What are the key properties of methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate?
methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate has a molecular weight of 242.30 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-ethylsulfanyl-3-oxo-2-oxabicyclo[2.2.2]oct-5-ene-4-carboxylate is sourced from PubChem (CID 162415827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).