diethyl 5-oxothiane-2,2-dicarboxylate

C11H16O5S — CID 14792538

IUPACdiethyl 5-oxothiane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)CS1
InChIInChI=1S/C11H16O5S/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-17-11/h3-7H2,1-2H3
InChIKeyPEOKUZLYAGKQCL-UHFFFAOYSA-N
MW260.31 g/mol
LogP0.95
Rot. Bonds4

About diethyl 5-oxothiane-2,2-dicarboxylate

diethyl 5-oxothiane-2,2-dicarboxylate (PubChem CID 14792538) has the molecular formula C11H16O5S and a molecular weight of 260.31 g/mol. Its IUPAC name is diethyl 5-oxothiane-2,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-oxothiane-2,2-dicarboxylate
PubChem CID14792538
Molecular FormulaC11H16O5S
Molecular Weight260.31 g/mol
Exact Mass260.07
IUPAC Namediethyl 5-oxothiane-2,2-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCC(=O)CS1
InChIInChI=1S/C11H16O5S/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-17-11/h3-7H2,1-2H3
InChIKeyPEOKUZLYAGKQCL-UHFFFAOYSA-N
XLogP0.95
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 50.95
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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Related Compounds

Ethyl 2-methyl-3-oxothiane-2-carboxylate
CID 155820031
ethyl (2S,3R)-3-methoxy-5-oxothiane-2-carboxylate
CID 162416917
Ethyl 3-Oxo-3-(tetrahydro-2H-thiopyran-4-yl)propanoate
CID 69929626
S-(6,6-dimethyl-2,4-dioxooxan-3-yl) butanethioate
CID 88707999
diethyl 2,6-dimethyl-4-oxotetrahydro-2H-thiopyran-3,5-dicarboxylate
CID 4337865
7-Acetyl-6-methoxy-9-oxa-1,4-dithiaspiro[4.5]decan-10-one
CID 13148505
Diethyl 2-(1,4-dithiane-2-carbonyl)propanedioate
CID 79965873
Diethyl 2-(thiane-2-carbonyl)propanedioate
CID 80637006
diethyl (2S,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92140734
diethyl (2R,3R,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260244
diethyl (2R,3S,5S,6S)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260609
diethyl (2R,3S,5S,6R)-2,6-dimethyl-4-oxothiane-3,5-dicarboxylate
CID 92260612

Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxothiane-2,2-dicarboxylate?
The IUPAC name of diethyl 5-oxothiane-2,2-dicarboxylate (CID 14792538) is diethyl 5-oxothiane-2,2-dicarboxylate.
What is the SMILES notation for diethyl 5-oxothiane-2,2-dicarboxylate?
The canonical SMILES for diethyl 5-oxothiane-2,2-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCC(=O)CS1.
What is the InChIKey of diethyl 5-oxothiane-2,2-dicarboxylate?
The InChIKey is PEOKUZLYAGKQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5S/c1-3-15-9(13)11(10(14)16-4-2)6-5-8(12)7-17-11/h3-7H2,1-2H3.
What are the key properties of diethyl 5-oxothiane-2,2-dicarboxylate?
diethyl 5-oxothiane-2,2-dicarboxylate has a molecular weight of 260.31 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxothiane-2,2-dicarboxylate is sourced from PubChem (CID 14792538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).