S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate

C11H9F3OS — CID 169457005

IUPACS-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C11H9F3OS/c1-7(15)16-6-2-3-8-4-5-9(12)11(14)10(8)13/h2-5H,6H2,1H3
InChIKeyQDGYSXBWAMIPJJ-UHFFFAOYSA-N
MW246.25 g/mol
LogP3.40
Rot. Bonds3

About S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate

S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate (PubChem CID 169457005) has the molecular formula C11H9F3OS and a molecular weight of 246.25 g/mol. Its IUPAC name is S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
PubChem CID169457005
Molecular FormulaC11H9F3OS
Molecular Weight246.25 g/mol
Exact Mass246.03
IUPAC NameS-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
SMILESCC(=O)SCC=Cc1ccc(F)c(F)c1F
InChIInChI=1S/C11H9F3OS/c1-7(15)16-6-2-3-8-4-5-9(12)11(14)10(8)13/h2-5H,6H2,1H3
InChIKeyQDGYSXBWAMIPJJ-UHFFFAOYSA-N
XLogP3.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.25
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
3-(3-acetylsulfanylprop-1-enyl)-2,6-difluorobenzoic acid
CID 169457760
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457093
methyl 4-(3-acetylsulfanylprop-1-enyl)-3-fluorobenzoate
CID 169457732
S-[3-(3-fluoro-4-formylphenyl)prop-2-enyl] ethanethioate
CID 169457100
S-[3-(2-acetyl-4-fluorophenyl)prop-2-enyl] ethanethioate
CID 169457510
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
methyl 3-(3-acetylsulfanylprop-1-enyl)-4-fluorobenzoate
CID 169457731
S-[3-(5-fluoro-2-methylphenyl)prop-2-enyl] ethanethioate
CID 169456711
4-(2,3,4-trifluorophenyl)but-3-enoic acid
CID 170483379
2-[3-(3-acetylsulfanylprop-1-enyl)-4-fluorophenyl]acetic acid
CID 169457720

Frequently Asked Questions

What is the IUPAC name of S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate (CID 169457005) is S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate is CC(=O)SCC=Cc1ccc(F)c(F)c1F.
What is the InChIKey of S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate?
The InChIKey is QDGYSXBWAMIPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3OS/c1-7(15)16-6-2-3-8-4-5-9(12)11(14)10(8)13/h2-5H,6H2,1H3.
What are the key properties of S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate?
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate has a molecular weight of 246.25 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).