ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate

C12H11F3O2S — CID 67544354

IUPACethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
SMILESCCOC(=O)C=C(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O2S/c1-2-17-11(16)8-10(12(13,14)15)18-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZAHFWVINLYGUPP-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.79
Rot. Bonds4

About ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate

ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate (PubChem CID 67544354) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
PubChem CID67544354
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC Nameethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate
SMILESCCOC(=O)C=C(Sc1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O2S/c1-2-17-11(16)8-10(12(13,14)15)18-9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeyZAHFWVINLYGUPP-UHFFFAOYSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.28
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate (CID 67544354) is ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate is CCOC(=O)C=C(Sc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate?
The InChIKey is ZAHFWVINLYGUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-2-17-11(16)8-10(12(13,14)15)18-9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate?
ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate has a molecular weight of 276.28 g/mol, XLogP of 3.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-phenylsulfanylbut-2-enoate is sourced from PubChem (CID 67544354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).