diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate

C11H16O4S — CID 86037814

IUPACdiethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CCS1
InChIInChI=1S/C11H16O4S/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyPSIDQLYULSVKLP-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.54
Rot. Bonds4

About diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate

diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate (PubChem CID 86037814) has the molecular formula C11H16O4S and a molecular weight of 244.31 g/mol. Its IUPAC name is diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
PubChem CID86037814
Molecular FormulaC11H16O4S
Molecular Weight244.31 g/mol
Exact Mass244.08
IUPAC Namediethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC=CCS1
InChIInChI=1S/C11H16O4S/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h5-6H,3-4,7-8H2,1-2H3
InChIKeyPSIDQLYULSVKLP-UHFFFAOYSA-N
XLogP1.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.54
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 diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
The IUPAC name of diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate (CID 86037814) is diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate.
What is the SMILES notation for diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
The canonical SMILES for diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC=CCS1.
What is the InChIKey of diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
The InChIKey is PSIDQLYULSVKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4S/c1-3-14-9(12)11(10(13)15-4-2)7-5-6-8-16-11/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate?
diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate has a molecular weight of 244.31 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate is sourced from PubChem (CID 86037814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).