ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate

C13H20O5S — CID 54506284

IUPACethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)CSC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C13H20O5S/c1-3-17-11(14)8-19-10-7-5-6-9(12(10)15)13(16)18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYFYFGNGYQZZRAK-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.58
Rot. Bonds6

About ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate

ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate (PubChem CID 54506284) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
PubChem CID54506284
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Nameethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate
SMILESCCOC(=O)CSC1CCCC(C(=O)OCC)C1=O
InChIInChI=1S/C13H20O5S/c1-3-17-11(14)8-19-10-7-5-6-9(12(10)15)13(16)18-4-2/h9-10H,3-8H2,1-2H3
InChIKeyYFYFGNGYQZZRAK-UHFFFAOYSA-N
XLogP1.58
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate (CID 54506284) is ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate is CCOC(=O)CSC1CCCC(C(=O)OCC)C1=O.
What is the InChIKey of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate?
The InChIKey is YFYFGNGYQZZRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-3-17-11(14)8-19-10-7-5-6-9(12(10)15)13(16)18-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate?
ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate has a molecular weight of 288.37 g/mol, XLogP of 1.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-2-oxocyclohexane-1-carboxylate is sourced from PubChem (CID 54506284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).