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

C13H21FO6S — CID 103972505

IUPACdiethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
SMILESCCOC(=O)C(CCF)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21FO6S/c1-3-19-11(15)13(6-7-14,12(16)20-4-2)10-5-8-21(17,18)9-10/h10H,3-9H2,1-2H3
InChIKeyLNKWPAHFALLCJA-UHFFFAOYSA-N
MW324.37 g/mol
LogP0.89
Rot. Bonds7

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

diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate (PubChem CID 103972505) has the molecular formula C13H21FO6S and a molecular weight of 324.37 g/mol. Its IUPAC name is diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
PubChem CID103972505
Molecular FormulaC13H21FO6S
Molecular Weight324.37 g/mol
Exact Mass324.10
IUPAC Namediethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate
SMILESCCOC(=O)C(CCF)(C(=O)OCC)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21FO6S/c1-3-19-11(15)13(6-7-14,12(16)20-4-2)10-5-8-21(17,18)9-10/h10H,3-9H2,1-2H3
InChIKeyLNKWPAHFALLCJA-UHFFFAOYSA-N
XLogP0.89
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.37
LogP ≤ 50.89
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
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
(2,2-Dioxooxathiolan-3-yl) 2,4-dimethyl-2-propan-2-ylpentanoate
CID 146369468
1-O-ethyl 3-O-methyl (2S)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828236
1-O-ethyl 3-O-methyl (2R)-2-[(3S)-1,1-dioxothiolan-3-yl]propanedioate
CID 1828237

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate?
The IUPAC name of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate (CID 103972505) is diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate.
What is the SMILES notation for diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate?
The canonical SMILES for diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate is CCOC(=O)C(CCF)(C(=O)OCC)C1CCS(=O)(=O)C1.
What is the InChIKey of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate?
The InChIKey is LNKWPAHFALLCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FO6S/c1-3-19-11(15)13(6-7-14,12(16)20-4-2)10-5-8-21(17,18)9-10/h10H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate?
diethyl 2-(1,1-dioxothiolan-3-yl)-2-(2-fluoroethyl)propanedioate has a molecular weight of 324.37 g/mol, XLogP of 0.89, 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-(2-fluoroethyl)propanedioate is sourced from PubChem (CID 103972505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).