diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate

C13H22O7S — CID 103972507

IUPACdiethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate
SMILESCCOC(=O)C(CCO)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O7S/c1-3-19-11(15)13(6-7-14,12(16)20-4-2)10-5-8-21(17,18)9-10/h10,14H,3-9H2,1-2H3
InChIKeyPQSHAMMOYWRZSO-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.08
Rot. Bonds7

About diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate

diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate (PubChem CID 103972507) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate
PubChem CID103972507
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate
SMILESCCOC(=O)C(CCO)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H22O7S/c1-3-19-11(15)13(6-7-14,12(16)20-4-2)10-5-8-21(17,18)9-10/h10,14H,3-9H2,1-2H3
InChIKeyPQSHAMMOYWRZSO-UHFFFAOYSA-N
XLogP-0.08
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-hydroxyethyl)propanedioate?
The IUPAC name of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate (CID 103972507) is diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate?
The canonical SMILES for diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate is CCOC(=O)C(CCO)(C(=O)OCC)C1CCS(=O)(=O)C1.
What is the InChIKey of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate?
The InChIKey is PQSHAMMOYWRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-3-19-11(15)13(6-7-14,12(16)20-4-2)10-5-8-21(17,18)9-10/h10,14H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate?
diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate has a molecular weight of 322.38 g/mol, XLogP of -0.08, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-hydroxyethyl)propanedioate is sourced from PubChem (CID 103972507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).