ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate

C15H17F3O3S — CID 10782925

IUPACethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C)(Cc1ccc(SC)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H17F3O3S/c1-4-21-13(20)14(2,12(19)15(16,17)18)9-10-5-7-11(22-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyACOUVESXRJWWNO-UHFFFAOYSA-N
MW334.36 g/mol
LogP3.65
Rot. Bonds6

About ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate

ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate (PubChem CID 10782925) has the molecular formula C15H17F3O3S and a molecular weight of 334.36 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate
PubChem CID10782925
Molecular FormulaC15H17F3O3S
Molecular Weight334.36 g/mol
Exact Mass334.09
IUPAC Nameethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate
SMILESCCOC(=O)C(C)(Cc1ccc(SC)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H17F3O3S/c1-4-21-13(20)14(2,12(19)15(16,17)18)9-10-5-7-11(22-3)8-6-10/h5-8H,4,9H2,1-3H3
InChIKeyACOUVESXRJWWNO-UHFFFAOYSA-N
XLogP3.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-Methylsulfanylphenyl)hexyl 2,2-dimethylpropanoate
CID 11197601
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540
ethyl (2S,5R)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 44459576
Ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
CID 10432932
Ethyl 3-(4-methylsulfanylphenyl)-2-(trifluoromethylsulfanyl)propanoate
CID 132505528
Ethyl 4,4,4-trifluoro-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate
CID 10687154
Methyl 1-methyl-2,4-dioxo-6-[2-[4-(trifluoromethyl)phenyl]sulfanylethyl]cyclohexane-1-carboxylate
CID 14328420
6-Methoxycarbonyl-5-[2-(4-trifluoromethylphenylthio)ethyl]cyclohexane-1,3-dione
CID 15017476
propan-2-yl (3R)-3-(3,5-difluorophenyl)-3-(4-methylsulfanylphenyl)propanoate
CID 16755365
Ethyl 2-fluoro-2-(4-methylsulfanylphenyl)acetate
CID 20814960
Ethyl 4,4,4-trifluoro-2-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-3-oxobutanoate
CID 21862766

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate (CID 10782925) is ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate is CCOC(=O)C(C)(Cc1ccc(SC)cc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate?
The InChIKey is ACOUVESXRJWWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3S/c1-4-21-13(20)14(2,12(19)15(16,17)18)9-10-5-7-11(22-3)8-6-10/h5-8H,4,9H2,1-3H3.
What are the key properties of ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate?
ethyl 4,4,4-trifluoro-2-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate has a molecular weight of 334.36 g/mol, XLogP of 3.65, 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-methyl-2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoate is sourced from PubChem (CID 10782925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).