diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate

C13H22O7S — CID 103972993

IUPACdiethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H22O7S/c1-4-13(11(15)19-5-2,12(16)20-6-3)9-7-21(17,18)8-10(9)14/h9-10,14H,4-8H2,1-3H3
InChIKeyHTBFMTQCEUYKLV-UHFFFAOYSA-N
MW322.38 g/mol
LogP-0.09
Rot. Bonds6

About diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate

diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate (PubChem CID 103972993) has the molecular formula C13H22O7S and a molecular weight of 322.38 g/mol. Its IUPAC name is diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
PubChem CID103972993
Molecular FormulaC13H22O7S
Molecular Weight322.38 g/mol
Exact Mass322.11
IUPAC Namediethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate
SMILESCCOC(=O)C(CC)(C(=O)OCC)C1CS(=O)(=O)CC1O
InChIInChI=1S/C13H22O7S/c1-4-13(11(15)19-5-2,12(16)20-6-3)9-7-21(17,18)8-10(9)14/h9-10,14H,4-8H2,1-3H3
InChIKeyHTBFMTQCEUYKLV-UHFFFAOYSA-N
XLogP-0.09
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 5-0.09
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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Related Compounds

Diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
CID 103972505
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4-difluorobutanoic acid
CID 103973446
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4-fluorobutanoic acid
CID 103973450
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-4,4,4-trifluorobutanoic acid
CID 103973461
2-(1,1-Dioxothiolan-3-yl)-2-ethoxycarbonyl-5-fluoropentanoic acid
CID 103973476
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
4-Butoxy-2-(1,1-dioxothiolan-3-yl)butanoic acid
CID 54955975
2-(1,1-Dioxothiolan-3-yl)-4-propan-2-yloxybutanoic acid
CID 54957712
2-(1,1-Dioxothiolan-3-yl)-4-ethoxybutanoic acid
CID 61129508
2-(1,1-Dioxothiolan-3-yl)-4-(3-methylbutoxy)butanoic acid
CID 61484436
3-(1,1-Dioxothiolan-3-yl)oxolane-3-carboxylic acid
CID 62740968
3-(2-Ethylsulfonylethyl)oxolane-3-carboxylic acid
CID 62740969

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
The IUPAC name of diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate (CID 103972993) is diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate is CCOC(=O)C(CC)(C(=O)OCC)C1CS(=O)(=O)CC1O.
What is the InChIKey of diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
The InChIKey is HTBFMTQCEUYKLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O7S/c1-4-13(11(15)19-5-2,12(16)20-6-3)9-7-21(17,18)8-10(9)14/h9-10,14H,4-8H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate?
diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate has a molecular weight of 322.38 g/mol, XLogP of -0.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-(4-hydroxy-1,1-dioxothiolan-3-yl)propanedioate is sourced from PubChem (CID 103972993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).