diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

C13H21F3O4S — CID 116628320

IUPACdiethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCCCC(CCSC(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21F3O4S/c1-4-7-12(10(17)19-5-2,11(18)20-6-3)8-9-21-13(14,15)16/h4-9H2,1-3H3
InChIKeyFESFFHWJSWVRRT-UHFFFAOYSA-N
MW330.37 g/mol
LogP3.54
Rot. Bonds9

About diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (PubChem CID 116628320) has the molecular formula C13H21F3O4S and a molecular weight of 330.37 g/mol. Its IUPAC name is diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
PubChem CID116628320
Molecular FormulaC13H21F3O4S
Molecular Weight330.37 g/mol
Exact Mass330.11
IUPAC Namediethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCCCC(CCSC(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H21F3O4S/c1-4-7-12(10(17)19-5-2,11(18)20-6-3)8-9-21-13(14,15)16/h4-9H2,1-3H3
InChIKeyFESFFHWJSWVRRT-UHFFFAOYSA-N
XLogP3.54
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[3,3,3-Trifluoro-2-(methylsulfanylmethyl)propyl] 2,4,4-trimethyl-2-propan-2-ylpentanoate
CID 170193094
Diethyl 2-(2,2-difluoroethyl)-2-propylpropanedioate
CID 103972822
Diethyl 2-propyl-2-(2,2,2-trifluoroethyl)propanedioate
CID 103972845
Diethyl 2-ethyl-2-(3,3,3-trifluoropropyl)propanedioate
CID 103972988
Ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
CID 106469688
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
Diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628318
Diethyl 2-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628321
Diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628322
2-Ethoxycarbonyl-4-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628327
2-Ethoxycarbonyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116628328
2-Ethoxycarbonyl-3-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]butanoic acid
CID 116628329

Frequently Asked Questions

What is the IUPAC name of diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (CID 116628320) is diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is CCCC(CCSC(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The InChIKey is FESFFHWJSWVRRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4S/c1-4-7-12(10(17)19-5-2,11(18)20-6-3)8-9-21-13(14,15)16/h4-9H2,1-3H3.
What are the key properties of diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate has a molecular weight of 330.37 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is sourced from PubChem (CID 116628320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).