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

C12H19F3O4S — CID 116628322

IUPACdiethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCCOC(=O)C(CC)(CCSC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H19F3O4S/c1-4-11(9(16)18-5-2,10(17)19-6-3)7-8-20-12(13,14)15/h4-8H2,1-3H3
InChIKeyGSOSYYSSBPGDRU-UHFFFAOYSA-N
MW316.34 g/mol
LogP3.15
Rot. Bonds8

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

diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (PubChem CID 116628322) has the molecular formula C12H19F3O4S and a molecular weight of 316.34 g/mol. Its IUPAC name is diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
PubChem CID116628322
Molecular FormulaC12H19F3O4S
Molecular Weight316.34 g/mol
Exact Mass316.10
IUPAC Namediethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCCOC(=O)C(CC)(CCSC(F)(F)F)C(=O)OCC
InChIInChI=1S/C12H19F3O4S/c1-4-11(9(16)18-5-2,10(17)19-6-3)7-8-20-12(13,14)15/h4-8H2,1-3H3
InChIKeyGSOSYYSSBPGDRU-UHFFFAOYSA-N
XLogP3.15
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 53.15
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

Diethyl 2,2-bis(2-(methylthio)ethyl)malonate
CID 382344
Diethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 113544060
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
Diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628318
Dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628319
Diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628320
Diethyl 2-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628321
2-Ethoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 116628326
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
1-O-ethyl 3-O-methyl 2-(tert-butylsulfanylmethyl)-2-ethylpropanedioate
CID 117687191

Frequently Asked Questions

What is the IUPAC name of diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (CID 116628322) is diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is CCOC(=O)C(CC)(CCSC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The InChIKey is GSOSYYSSBPGDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3O4S/c1-4-11(9(16)18-5-2,10(17)19-6-3)7-8-20-12(13,14)15/h4-8H2,1-3H3.
What are the key properties of diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate has a molecular weight of 316.34 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-ethyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is sourced from PubChem (CID 116628322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).