ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate

C15H15F3O3S — CID 54256491

IUPACethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate
SMILESCCOC(=O)C(CC(=S)c1ccc(C)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-3-21-14(20)11(13(19)15(16,17)18)8-12(22)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyRAKYREKWSPGXJM-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.41
Rot. Bonds6

About ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate

ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate (PubChem CID 54256491) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate
PubChem CID54256491
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Nameethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate
SMILESCCOC(=O)C(CC(=S)c1ccc(C)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-3-21-14(20)11(13(19)15(16,17)18)8-12(22)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyRAKYREKWSPGXJM-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate with MolForge

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Related Compounds

ethyl 2-[(2Z)-2-(4-chlorophenyl)-2-hydroxyiminoethyl]-4,4,4-trifluoro-3-oxobutanoate
CID 172946966
ethyl 2-[(4-acetylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 10615301
ethyl 2-(4-methylbenzoyl)-4-oxopentanoate
CID 178031429
ethyl 2-(chloromethyl)-4,4,4-trifluoro-3-oxobutanoate
CID 171780439
2-ethoxycarbonylbutanoic acid;1,4-xylene
CID 175242664
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
ethyl (E)-4,4,4-trifluoro-3-(4-methylphenyl)but-2-enoate
CID 12063996
diethyl 2-[2-(N,4-dimethylanilino)-2-oxoethyl]propanedioate
CID 135071381
ethyl (2S)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492005
ethyl (2R)-2-[(6-chloro-3-pyridinyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
CID 125492004
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate (CID 54256491) is ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate is CCOC(=O)C(CC(=S)c1ccc(C)cc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate?
The InChIKey is RAKYREKWSPGXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-3-21-14(20)11(13(19)15(16,17)18)8-12(22)10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate has a molecular weight of 332.34 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-2-[2-(4-methylphenyl)-2-sulfanylideneethyl]-3-oxobutanoate is sourced from PubChem (CID 54256491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).