diethyl 2-(thiane-2-carbonyl)propanedioate

C13H20O5S — CID 80637006

IUPACdiethyl 2-(thiane-2-carbonyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1CCCCS1
InChIInChI=1S/C13H20O5S/c1-3-17-12(15)10(13(16)18-4-2)11(14)9-7-5-6-8-19-9/h9-10H,3-8H2,1-2H3
InChIKeyNYDVASINHPNCOB-UHFFFAOYSA-N
MW288.37 g/mol
LogP1.58
Rot. Bonds6

About diethyl 2-(thiane-2-carbonyl)propanedioate

diethyl 2-(thiane-2-carbonyl)propanedioate (PubChem CID 80637006) has the molecular formula C13H20O5S and a molecular weight of 288.37 g/mol. Its IUPAC name is diethyl 2-(thiane-2-carbonyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(thiane-2-carbonyl)propanedioate
PubChem CID80637006
Molecular FormulaC13H20O5S
Molecular Weight288.37 g/mol
Exact Mass288.10
IUPAC Namediethyl 2-(thiane-2-carbonyl)propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(=O)C1CCCCS1
InChIInChI=1S/C13H20O5S/c1-3-17-12(15)10(13(16)18-4-2)11(14)9-7-5-6-8-19-9/h9-10H,3-8H2,1-2H3
InChIKeyNYDVASINHPNCOB-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 diethyl 2-(thiane-2-carbonyl)propanedioate?
The IUPAC name of diethyl 2-(thiane-2-carbonyl)propanedioate (CID 80637006) is diethyl 2-(thiane-2-carbonyl)propanedioate.
What is the SMILES notation for diethyl 2-(thiane-2-carbonyl)propanedioate?
The canonical SMILES for diethyl 2-(thiane-2-carbonyl)propanedioate is CCOC(=O)C(C(=O)OCC)C(=O)C1CCCCS1.
What is the InChIKey of diethyl 2-(thiane-2-carbonyl)propanedioate?
The InChIKey is NYDVASINHPNCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O5S/c1-3-17-12(15)10(13(16)18-4-2)11(14)9-7-5-6-8-19-9/h9-10H,3-8H2,1-2H3.
What are the key properties of diethyl 2-(thiane-2-carbonyl)propanedioate?
diethyl 2-(thiane-2-carbonyl)propanedioate 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 diethyl 2-(thiane-2-carbonyl)propanedioate is sourced from PubChem (CID 80637006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).