ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate

C15H15F3O3S — CID 135057674

IUPACethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-3-10-14(13(20)21-4-2,12(19)15(16,17)18)22-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyRHWTUWBCUMCUAX-UHFFFAOYSA-N
MW332.34 g/mol
LogP3.79
Rot. Bonds7

About ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate

ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate (PubChem CID 135057674) has the molecular formula C15H15F3O3S and a molecular weight of 332.34 g/mol. Its IUPAC name is ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate.

Molecular Properties

Compound Nameethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
PubChem CID135057674
Molecular FormulaC15H15F3O3S
Molecular Weight332.34 g/mol
Exact Mass332.07
IUPAC Nameethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate
SMILESC=CCC(Sc1ccccc1)(C(=O)OCC)C(=O)C(F)(F)F
InChIInChI=1S/C15H15F3O3S/c1-3-10-14(13(20)21-4-2,12(19)15(16,17)18)22-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3
InChIKeyRHWTUWBCUMCUAX-UHFFFAOYSA-N
XLogP3.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
The IUPAC name of ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate (CID 135057674) is ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate.
What is the SMILES notation for ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
The canonical SMILES for ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate is C=CCC(Sc1ccccc1)(C(=O)OCC)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
The InChIKey is RHWTUWBCUMCUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3O3S/c1-3-10-14(13(20)21-4-2,12(19)15(16,17)18)22-11-8-6-5-7-9-11/h3,5-9H,1,4,10H2,2H3.
What are the key properties of ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate?
ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate has a molecular weight of 332.34 g/mol, XLogP of 3.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenylsulfanyl-2-(2,2,2-trifluoroacetyl)pent-4-enoate is sourced from PubChem (CID 135057674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).