S-[4-(3-formylphenyl)but-3-enyl] ethanethioate

C13H14O2S — CID 170479709

IUPACS-[4-(3-formylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(C=O)c1
InChIInChI=1S/C13H14O2S/c1-11(15)16-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9-10H,3,8H2,1H3
InChIKeyZPGIONUNGADOPL-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.18
Rot. Bonds5

About S-[4-(3-formylphenyl)but-3-enyl] ethanethioate

S-[4-(3-formylphenyl)but-3-enyl] ethanethioate (PubChem CID 170479709) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is S-[4-(3-formylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(3-formylphenyl)but-3-enyl] ethanethioate
PubChem CID170479709
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC NameS-[4-(3-formylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1cccc(C=O)c1
InChIInChI=1S/C13H14O2S/c1-11(15)16-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9-10H,3,8H2,1H3
InChIKeyZPGIONUNGADOPL-UHFFFAOYSA-N
XLogP3.18
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze S-[4-(3-formylphenyl)but-3-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-[4-(3-methoxyphenyl)but-3-enyl] ethanethioate
CID 170479718
S-[4-(3-ethynylphenyl)but-3-enyl] ethanethioate
CID 170479638
S-[4-(3-cyanophenyl)but-3-enyl] ethanethioate
CID 170479813
tert-butyl 3-(4-acetylsulfanylbut-1-enyl)benzoate
CID 170481036
S-[4-(3-pyrrolidin-1-ylphenyl)but-3-enyl] ethanethioate
CID 170480864
S-[4-[3-(trifluoromethoxy)phenyl]but-3-enyl] ethanethioate
CID 170480677
S-[4-(2,6-dimethylphenyl)but-3-enyl] ethanethioate
CID 170479646
S-[4-[4-(hydroxymethyl)phenyl]but-3-enyl] ethanethioate
CID 170479705
S-[4-(3,4-dimethoxyphenyl)but-3-enyl] ethanethioate
CID 170480387
S-[4-[4-(hydroxymethyl)-3-methylphenyl]but-3-enyl] ethanethioate
CID 170480030
S-[4-(4-amino-3,5-dimethylphenyl)but-3-enyl] ethanethioate
CID 170480139
S-[4-(4-carbamoylphenyl)but-3-enyl] ethanethioate
CID 170480216

Frequently Asked Questions

What is the IUPAC name of S-[4-(3-formylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(3-formylphenyl)but-3-enyl] ethanethioate (CID 170479709) is S-[4-(3-formylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(3-formylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(3-formylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1cccc(C=O)c1.
What is the InChIKey of S-[4-(3-formylphenyl)but-3-enyl] ethanethioate?
The InChIKey is ZPGIONUNGADOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-11(15)16-8-3-2-5-12-6-4-7-13(9-12)10-14/h2,4-7,9-10H,3,8H2,1H3.
What are the key properties of S-[4-(3-formylphenyl)but-3-enyl] ethanethioate?
S-[4-(3-formylphenyl)but-3-enyl] ethanethioate has a molecular weight of 234.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(3-formylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170479709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).