ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate

C15H15F3O3S — CID 57253712

IUPACethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)CSC
InChIInChI=1S/C15H15F3O3S/c1-3-21-14(20)11(13(19)9-22-2)8-10-6-4-5-7-12(10)15(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyCTLXEGINCNDUFG-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.58
Rot. Bonds6

About ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate

ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate (PubChem CID 57253712) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate.

Molecular Properties

Compound Nameethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
PubChem CID57253712
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Nameethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate
SMILESCCOC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)CSC
InChIInChI=1S/C15H15F3O3S/c1-3-21-14(20)11(13(19)9-22-2)8-10-6-4-5-7-12(10)15(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyCTLXEGINCNDUFG-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
The IUPAC name of ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate (CID 57253712) is ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate.
What is the SMILES notation for ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
The canonical SMILES for ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate is CCOC(=O)C(=Cc1ccccc1C(F)(F)F)C(=O)CSC.
What is the InChIKey of ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
The InChIKey is CTLXEGINCNDUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-3-21-14(20)11(13(19)9-22-2)8-10-6-4-5-7-12(10)15(16,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate?
ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate has a molecular weight of 332.34 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfanyl-3-oxo-2-[[2-(trifluoromethyl)phenyl]methylidene]butanoate is sourced from PubChem (CID 57253712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).