ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate

C20H17F5O3S — CID 10432932

IUPACethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)C(=O)CSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H17F5O3S/c1-3-28-19(27)20(2,9-11-7-5-4-6-8-11)12(26)10-29-18-16(24)14(22)13(21)15(23)17(18)25/h4-8H,3,9-10H2,1-2H3
InChIKeyGTGVXOBXDAGYHJ-UHFFFAOYSA-N
MW432.41 g/mol
LogP4.86
Rot. Bonds8

About ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate

ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate (PubChem CID 10432932) has the molecular formula C20H17F5O3S and a molecular weight of 432.41 g/mol. Its IUPAC name is ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
PubChem CID10432932
Molecular FormulaC20H17F5O3S
Molecular Weight432.41 g/mol
Exact Mass432.08
IUPAC Nameethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(Cc1ccccc1)C(=O)CSc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C20H17F5O3S/c1-3-28-19(27)20(2,9-11-7-5-4-6-8-11)12(26)10-29-18-16(24)14(22)13(21)15(23)17(18)25/h4-8H,3,9-10H2,1-2H3
InChIKeyGTGVXOBXDAGYHJ-UHFFFAOYSA-N
XLogP4.86
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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Tetramic acid, 76
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Ethyl 6-(3-fluorophenyl)-2-oxo-4-(thiophen-2-yl)cyclohex-3-ene-1-carboxylate
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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
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Ethyl 4-(4-fluorophenyl)-2-oxo-6-(thiophen-2-YL)cyclohex-3-ene-1-carboxylate
CID 4432954
ethyl (2S,5S)-2-benzyl-5-fluoro-4,4-dimethyl-3-oxothiolane-2-carboxylate
CID 9995540

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate (CID 10432932) is ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate is CCOC(=O)C(C)(Cc1ccccc1)C(=O)CSc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate?
The InChIKey is GTGVXOBXDAGYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F5O3S/c1-3-28-19(27)20(2,9-11-7-5-4-6-8-11)12(26)10-29-18-16(24)14(22)13(21)15(23)17(18)25/h4-8H,3,9-10H2,1-2H3.
What are the key properties of ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate?
ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate has a molecular weight of 432.41 g/mol, XLogP of 4.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-2-methyl-3-oxo-4-(2,3,4,5,6-pentafluorophenyl)sulfanylbutanoate is sourced from PubChem (CID 10432932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).