ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate

C6H7F3O3S — CID 88602117

IUPACethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate
SMILESCCOC(=O)C(S)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-12-5(11)3(13)4(10)6(7,8)9/h3,13H,2H2,1H3
InChIKeyFUZAEBNFZLOENU-UHFFFAOYSA-N
MW216.18 g/mol
LogP0.98
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate

ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate (PubChem CID 88602117) has the molecular formula C6H7F3O3S and a molecular weight of 216.18 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate
PubChem CID88602117
Molecular FormulaC6H7F3O3S
Molecular Weight216.18 g/mol
Exact Mass216.01
IUPAC Nameethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate
SMILESCCOC(=O)C(S)C(=O)C(F)(F)F
InChIInChI=1S/C6H7F3O3S/c1-2-12-5(11)3(13)4(10)6(7,8)9/h3,13H,2H2,1H3
InChIKeyFUZAEBNFZLOENU-UHFFFAOYSA-N
XLogP0.98
TPSA43.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

CID 53486789
CID 53486789
CID 135075686
CID 135075686
CID 88605114
CID 88605114
CID 13778306
CID 13778306
CID 54321236
CID 54321236
CID 88774569
CID 88774569
CID 88774571
CID 88774571
CID 139838427
CID 139838427
CID 143828372
CID 143828372
CID 171780437
CID 171780437
CID 174406416
CID 174406416
CID 175565889
CID 175565889

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate (CID 88602117) is ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate is CCOC(=O)C(S)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate?
The InChIKey is FUZAEBNFZLOENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O3S/c1-2-12-5(11)3(13)4(10)6(7,8)9/h3,13H,2H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate?
ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate has a molecular weight of 216.18 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-oxo-2-sulfanylbutanoate is sourced from PubChem (CID 88602117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).