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

C14H16O2S — CID 169457525

IUPACS-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)Cc1ccccc1C=CCSC(C)=O
InChIInChI=1S/C14H16O2S/c1-11(15)10-14-7-4-3-6-13(14)8-5-9-17-12(2)16/h3-8H,9-10H2,1-2H3
InChIKeyVZOCMVTZDINCGS-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.11
Rot. Bonds5

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

S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate (PubChem CID 169457525) has the molecular formula C14H16O2S and a molecular weight of 248.35 g/mol. Its IUPAC name is S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
PubChem CID169457525
Molecular FormulaC14H16O2S
Molecular Weight248.35 g/mol
Exact Mass248.09
IUPAC NameS-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
SMILESCC(=O)Cc1ccccc1C=CCSC(C)=O
InChIInChI=1S/C14H16O2S/c1-11(15)10-14-7-4-3-6-13(14)8-5-9-17-12(2)16/h3-8H,9-10H2,1-2H3
InChIKeyVZOCMVTZDINCGS-UHFFFAOYSA-N
XLogP3.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[3-[2-(2-oxopropyl)phenyl]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-(cyanomethyl)phenyl]prop-2-enyl] ethanethioate
CID 169458306
3-[2-(3-acetylsulfanylprop-1-enyl)phenyl]propanoic acid
CID 169457748
4-[2-(2-oxopropyl)phenyl]but-3-enamide
CID 170798223
S-[3-(2,3-difluorophenyl)prop-2-enyl] ethanethioate
CID 169456758
S-[3-[2-(trifluoromethoxy)phenyl]prop-2-enyl] ethanethioate
CID 169457765
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
CID 169458300
S-[3-[2-(1,3-dioxolan-2-yl)phenyl]prop-2-enyl] ethanethioate
CID 169457915
S-(3-anthracen-9-ylprop-2-enyl) ethanethioate
CID 169458206
S-[3-[2-(1H-pyrazol-5-yl)phenyl]prop-2-enyl] ethanethioate
CID 169457940
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005

Frequently Asked Questions

What is the IUPAC name of S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate (CID 169457525) is S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate is CC(=O)Cc1ccccc1C=CCSC(C)=O.
What is the InChIKey of S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate?
The InChIKey is VZOCMVTZDINCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2S/c1-11(15)10-14-7-4-3-6-13(14)8-5-9-17-12(2)16/h3-8H,9-10H2,1-2H3.
What are the key properties of S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate?
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate has a molecular weight of 248.35 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate is sourced from PubChem (CID 169457525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).