ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate

C16H17F3O3S — CID 102378509

IUPACethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate
SMILESCCOC(=O)C(/C(=C\Sc1ccccc1)C(F)(F)F)=C(/O)CC
InChIInChI=1S/C16H17F3O3S/c1-3-13(20)14(15(21)22-4-2)12(16(17,18)19)10-23-11-8-6-5-7-9-11/h5-10,20H,3-4H2,1-2H3/b12-10+,14-13+
InChIKeyCVQMJAPVZOVGSA-HBKPYOMSSA-N
MW346.37 g/mol
LogP5.01
Rot. Bonds6

About ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate

ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate (PubChem CID 102378509) has the molecular formula C16H17F3O3S and a molecular weight of 346.37 g/mol. Its IUPAC name is ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate
PubChem CID102378509
Molecular FormulaC16H17F3O3S
Molecular Weight346.37 g/mol
Exact Mass346.09
IUPAC Nameethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate
SMILESCCOC(=O)C(/C(=C\Sc1ccccc1)C(F)(F)F)=C(/O)CC
InChIInChI=1S/C16H17F3O3S/c1-3-13(20)14(15(21)22-4-2)12(16(17,18)19)10-23-11-8-6-5-7-9-11/h5-10,20H,3-4H2,1-2H3/b12-10+,14-13+
InChIKeyCVQMJAPVZOVGSA-HBKPYOMSSA-N
XLogP5.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.37
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate?
The IUPAC name of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate (CID 102378509) is ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate.
What is the SMILES notation for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate?
The canonical SMILES for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate is CCOC(=O)C(/C(=C\Sc1ccccc1)C(F)(F)F)=C(/O)CC.
What is the InChIKey of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate?
The InChIKey is CVQMJAPVZOVGSA-HBKPYOMSSA-N. The full InChI is InChI=1S/C16H17F3O3S/c1-3-13(20)14(15(21)22-4-2)12(16(17,18)19)10-23-11-8-6-5-7-9-11/h5-10,20H,3-4H2,1-2H3/b12-10+,14-13+.
What are the key properties of ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate?
ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate has a molecular weight of 346.37 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-hydroxy-2-[(E)-3,3,3-trifluoro-1-phenylsulfanylprop-1-en-2-yl]pent-2-enoate is sourced from PubChem (CID 102378509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).