S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate

C13H11F3O2S — CID 153334112

IUPACS-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate
SMILESCC(=O)S/C(=C\c1cccc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C13H11F3O2S/c1-8(17)12(19-9(2)18)7-10-4-3-5-11(6-10)13(14,15)16/h3-7H,1-2H3/b12-7-
InChIKeyDAMXVMIQNWLWGC-GHXNOFRVSA-N
MW288.29 g/mol
LogP3.91
Rot. Bonds3

About S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate

S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate (PubChem CID 153334112) has the molecular formula C13H11F3O2S and a molecular weight of 288.29 g/mol. Its IUPAC name is S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate.

Molecular Properties

Compound NameS-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate
PubChem CID153334112
Molecular FormulaC13H11F3O2S
Molecular Weight288.29 g/mol
Exact Mass288.04
IUPAC NameS-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate
SMILESCC(=O)S/C(=C\c1cccc(C(F)(F)F)c1)C(C)=O
InChIInChI=1S/C13H11F3O2S/c1-8(17)12(19-9(2)18)7-10-4-3-5-11(6-10)13(14,15)16/h3-7H,1-2H3/b12-7-
InChIKeyDAMXVMIQNWLWGC-GHXNOFRVSA-N
XLogP3.91
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate?
The IUPAC name of S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate (CID 153334112) is S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate.
What is the SMILES notation for S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate?
The canonical SMILES for S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate is CC(=O)S/C(=C\c1cccc(C(F)(F)F)c1)C(C)=O.
What is the InChIKey of S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate?
The InChIKey is DAMXVMIQNWLWGC-GHXNOFRVSA-N. The full InChI is InChI=1S/C13H11F3O2S/c1-8(17)12(19-9(2)18)7-10-4-3-5-11(6-10)13(14,15)16/h3-7H,1-2H3/b12-7-.
What are the key properties of S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate?
S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate has a molecular weight of 288.29 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[(Z)-3-oxo-1-[3-(trifluoromethyl)phenyl]but-1-en-2-yl] ethanethioate is sourced from PubChem (CID 153334112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).