ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate

C16H19F3O3S — CID 10569724

IUPACethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(SC(C)C)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H19F3O3S/c1-4-22-15(21)13(14(20)16(17,18)19)9-11-5-7-12(8-6-11)23-10(2)3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyDQAGBUXAKFFKMT-UHFFFAOYSA-N
MW348.39 g/mol
LogP4.04
Rot. Bonds7

About ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate

ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate (PubChem CID 10569724) has the molecular formula C16H19F3O3S and a molecular weight of 348.39 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate
PubChem CID10569724
Molecular FormulaC16H19F3O3S
Molecular Weight348.39 g/mol
Exact Mass348.10
IUPAC Nameethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate
SMILESCCOC(=O)C(Cc1ccc(SC(C)C)cc1)C(=O)C(F)(F)F
InChIInChI=1S/C16H19F3O3S/c1-4-22-15(21)13(14(20)16(17,18)19)9-11-5-7-12(8-6-11)23-10(2)3/h5-8,10,13H,4,9H2,1-3H3
InChIKeyDQAGBUXAKFFKMT-UHFFFAOYSA-N
XLogP4.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.39
LogP ≤ 54.04
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-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate with MolForge

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Related Compounds

Ethyl 6-(4-fluorophenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 3153501
Ethyl 6-(3-fluorophenyl)-2-oxo-4-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
CID 4587042
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
CID 154714998
Ethyl 2-acetyl-4-fluoro-8-(4-methylphenyl)sulfonyloxyoctanoate
CID 154715000
Ethyl 2,2-difluoro-8-(4-methylphenyl)sulfonyloctanoate
CID 164675596
Ethyl 2,2-difluoro-4-phenyl-4-phenylsulfanylbutanoate
CID 177849913
Ethyl 3-phenyl-2-(phenylsulfanyl)propanoate
CID 257580
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](phenyl)methyl}malonate
CID 129839748
Diethyl 2-{[(3-methoxy-3-oxopropyl)sulfanyl](4-methylphenyl)methyl}malonate
CID 129840000
methyl 2-oxo-5-[(E)-1-phenylsulfanyloct-2-enyl]cyclopentane-1-carboxylate
CID 13014518
ethyl 4,4,4-trifluoro-3-oxo-2-(9H-thioxanthen-9-yl)butanoate
CID 2946973
Ethyl 6-(2-fluorophenyl)-2-oxo-4-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 4311694

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate (CID 10569724) is ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate is CCOC(=O)C(Cc1ccc(SC(C)C)cc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate?
The InChIKey is DQAGBUXAKFFKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O3S/c1-4-22-15(21)13(14(20)16(17,18)19)9-11-5-7-12(8-6-11)23-10(2)3/h5-8,10,13H,4,9H2,1-3H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate?
ethyl 4,4,4-trifluoro-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate has a molecular weight of 348.39 g/mol, XLogP of 4.04, 7 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-3-oxo-2-[(4-propan-2-ylsulfanylphenyl)methyl]butanoate is sourced from PubChem (CID 10569724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).