ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate

C11H15F3O4S — CID 106469688

IUPACethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
SMILESCCOC(=O)C1(CCSC(F)(F)F)COCCC1=O
InChIInChI=1S/C11H15F3O4S/c1-2-18-9(16)10(4-6-19-11(12,13)14)7-17-5-3-8(10)15/h2-7H2,1H3
InChIKeyAIDXDBMRDTXCJL-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.17
Rot. Bonds5

About ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate

ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate (PubChem CID 106469688) has the molecular formula C11H15F3O4S and a molecular weight of 300.30 g/mol. Its IUPAC name is ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
PubChem CID106469688
Molecular FormulaC11H15F3O4S
Molecular Weight300.30 g/mol
Exact Mass300.06
IUPAC Nameethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate
SMILESCCOC(=O)C1(CCSC(F)(F)F)COCCC1=O
InChIInChI=1S/C11H15F3O4S/c1-2-18-9(16)10(4-6-19-11(12,13)14)7-17-5-3-8(10)15/h2-7H2,1H3
InChIKeyAIDXDBMRDTXCJL-UHFFFAOYSA-N
XLogP2.17
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.17
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-[2-(Trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 105793507
Ethyl 4-oxo-3-(2,2,2-trifluoroethyl)oxane-3-carboxylate
CID 106469679
Ethyl 3-(2,2-difluoroethyl)-4-oxooxane-3-carboxylate
CID 106469821
4-Oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylic acid
CID 106469934
Diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628320
Ethyl 3-(2-methylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469686
Ethyl 3-(3-ethylsulfanylpropyl)-4-oxooxane-3-carboxylate
CID 106469801
Ethyl 3-(2-ethylsulfanylethyl)-4-oxooxane-3-carboxylate
CID 106469835
Ethyl 3-(3-methylsulfanylpropyl)-4-oxooxane-3-carboxylate
CID 106469836
3-(2-Methylsulfanylethyl)-4-oxooxane-3-carboxylic acid
CID 106469932
3-(2-Ethylsulfanylethyl)-4-oxooxane-3-carboxylic acid
CID 106470137
3-(3-Methylsulfanylpropyl)-4-oxooxane-3-carboxylic acid
CID 106470138

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate?
The IUPAC name of ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate (CID 106469688) is ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate is CCOC(=O)C1(CCSC(F)(F)F)COCCC1=O.
What is the InChIKey of ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate?
The InChIKey is AIDXDBMRDTXCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3O4S/c1-2-18-9(16)10(4-6-19-11(12,13)14)7-17-5-3-8(10)15/h2-7H2,1H3.
What are the key properties of ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate?
ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate has a molecular weight of 300.30 g/mol, XLogP of 2.17, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-3-[2-(trifluoromethylsulfanyl)ethyl]oxane-3-carboxylate is sourced from PubChem (CID 106469688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).