diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate

C14H24O6S — CID 103972504

IUPACdiethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24O6S/c1-5-19-12(15)14(10(3)4,13(16)20-6-2)11-7-8-21(17,18)9-11/h10-11H,5-9H2,1-4H3
InChIKeyJZHXWAYYFQVRBF-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.19
Rot. Bonds6

About diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate

diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate (PubChem CID 103972504) has the molecular formula C14H24O6S and a molecular weight of 320.41 g/mol. Its IUPAC name is diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
PubChem CID103972504
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24O6S/c1-5-19-12(15)14(10(3)4,13(16)20-6-2)11-7-8-21(17,18)9-11/h10-11H,5-9H2,1-4H3
InChIKeyJZHXWAYYFQVRBF-UHFFFAOYSA-N
XLogP1.19
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.19
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-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate (CID 103972504) is diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate is CCOC(=O)C(C(=O)OCC)(C(C)C)C1CCS(=O)(=O)C1.
What is the InChIKey of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate?
The InChIKey is JZHXWAYYFQVRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-5-19-12(15)14(10(3)4,13(16)20-6-2)11-7-8-21(17,18)9-11/h10-11H,5-9H2,1-4H3.
What are the key properties of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate?
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate has a molecular weight of 320.41 g/mol, XLogP of 1.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1-dioxothiolan-3-yl)-2-propan-2-ylpropanedioate is sourced from PubChem (CID 103972504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).