diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate

C14H24O6S — CID 103972508

IUPACdiethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate
SMILESCCCC(C(=O)OCC)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24O6S/c1-4-8-14(12(15)19-5-2,13(16)20-6-3)11-7-9-21(17,18)10-11/h11H,4-10H2,1-3H3
InChIKeyAREOBZZSYNYWIJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP1.33
Rot. Bonds7

About diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate

diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate (PubChem CID 103972508) 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-propylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate
PubChem CID103972508
Molecular FormulaC14H24O6S
Molecular Weight320.41 g/mol
Exact Mass320.13
IUPAC Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate
SMILESCCCC(C(=O)OCC)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H24O6S/c1-4-8-14(12(15)19-5-2,13(16)20-6-3)11-7-9-21(17,18)10-11/h11H,4-10H2,1-3H3
InChIKeyAREOBZZSYNYWIJ-UHFFFAOYSA-N
XLogP1.33
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 51.33
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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Related Compounds

Diethyl (1,1-dioxidotetrahydrothien-3-yl)malonate
CID 290012
Diethyl 2-{4-[2-ethoxy-1-(ethoxycarbonyl)-2-oxoethyl]-1,1-dioxidotetrahydro-3-thienyl}malonate
CID 3799111
Ethyl 2-(1,1-dioxothiolan-3-yl)-3-oxobutanoate
CID 3113638
tetraethyl 2,2'-((3S,4S)-1,1-dioxidotetrahydrothiophene-3,4-diyl)dimalonate
CID 658020
Dimethyl 4-butyl-1,1-dioxotetrahydro-3h-1lambda 6-thiophene 3,3-dicarboxylate
CID 129747713
Dimethyl 1,1-dioxo-4-pentyltetrahydro-3h-1lambda 6-thiophene-3,3-dicarboxylate
CID 129748652
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
2-Methylsulfonylethyl 2-tert-butyl-4,4-dimethylpentanoate
CID 118348668

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate?
The IUPAC name of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate (CID 103972508) is diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate.
What is the SMILES notation for diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate?
The canonical SMILES for diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate is CCCC(C(=O)OCC)(C(=O)OCC)C1CCS(=O)(=O)C1.
What is the InChIKey of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate?
The InChIKey is AREOBZZSYNYWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6S/c1-4-8-14(12(15)19-5-2,13(16)20-6-3)11-7-9-21(17,18)10-11/h11H,4-10H2,1-3H3.
What are the key properties of diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate?
diethyl 2-(1,1-dioxothiolan-3-yl)-2-propylpropanedioate has a molecular weight of 320.41 g/mol, XLogP of 1.33, 7 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-propylpropanedioate is sourced from PubChem (CID 103972508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).