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

C17H21F3O3S — CID 10761132

IUPACethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCCCSc1ccc(CC(C(=O)OCC)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O3S/c1-3-5-10-24-13-8-6-12(7-9-13)11-14(16(22)23-4-2)15(21)17(18,19)20/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyUXZYBNRCEUGJIP-UHFFFAOYSA-N
MW362.41 g/mol
LogP4.43
Rot. Bonds9

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

ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (PubChem CID 10761132) has the molecular formula C17H21F3O3S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
PubChem CID10761132
Molecular FormulaC17H21F3O3S
Molecular Weight362.41 g/mol
Exact Mass362.12
IUPAC Nameethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate
SMILESCCCCSc1ccc(CC(C(=O)OCC)C(=O)C(F)(F)F)cc1
InChIInChI=1S/C17H21F3O3S/c1-3-5-10-24-13-8-6-12(7-9-13)11-14(16(22)23-4-2)15(21)17(18,19)20/h6-9,14H,3-5,10-11H2,1-2H3
InChIKeyUXZYBNRCEUGJIP-UHFFFAOYSA-N
XLogP4.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 3153501
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CID 4587042
Ethyl 2-acetyl-4-fluoro-7-(4-methylphenyl)sulfonyloxyheptanoate
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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 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The IUPAC name of ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate (CID 10761132) is ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate.
What is the SMILES notation for ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The canonical SMILES for ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is CCCCSc1ccc(CC(C(=O)OCC)C(=O)C(F)(F)F)cc1.
What is the InChIKey of ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
The InChIKey is UXZYBNRCEUGJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O3S/c1-3-5-10-24-13-8-6-12(7-9-13)11-14(16(22)23-4-2)15(21)17(18,19)20/h6-9,14H,3-5,10-11H2,1-2H3.
What are the key properties of ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate?
ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate has a molecular weight of 362.41 g/mol, XLogP of 4.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-butylsulfanylphenyl)methyl]-4,4,4-trifluoro-3-oxobutanoate is sourced from PubChem (CID 10761132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).