S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate

C12H11F3O2S — CID 169457765

IUPACS-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H11F3O2S/c1-9(16)18-8-4-6-10-5-2-3-7-11(10)17-12(13,14)15/h2-7H,8H2,1H3
InChIKeyHIYCFCYXFHKTMJ-UHFFFAOYSA-N
MW276.28 g/mol
LogP3.88
Rot. Bonds4

About S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate

S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457765) has the molecular formula C12H11F3O2S and a molecular weight of 276.28 g/mol. Its IUPAC name is S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457765
Molecular FormulaC12H11F3O2S
Molecular Weight276.28 g/mol
Exact Mass276.04
IUPAC NameS-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C12H11F3O2S/c1-9(16)18-8-4-6-10-5-2-3-7-11(10)17-12(13,14)15/h2-7H,8H2,1H3
InChIKeyHIYCFCYXFHKTMJ-UHFFFAOYSA-N
XLogP3.88
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 ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylsulfanylprop-1-enyl)-6-methoxybenzoic acid
CID 169457797
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
[(E)-3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] formate
CID 173173507
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[4-[5-amino-2-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170481018
S-[4-(2-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479712
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
S-[3-[2-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458306
N-ethyl-4-[2-(trifluoromethoxy)phenyl]but-3-en-1-amine
CID 79592283
S-[3-(4-chloro-2-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169457076
3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
CID 169457748
S-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480968

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate (CID 169457765) is S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccccc1OC(F)(F)F.
What is the InChIKey of S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is HIYCFCYXFHKTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2S/c1-9(16)18-8-4-6-10-5-2-3-7-11(10)17-12(13,14)15/h2-7H,8H2,1H3.
What are the key properties of S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 276.28 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).