S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate

C13H15BrOS — CID 170481160

IUPACS-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C)cc1Br
InChIInChI=1S/C13H15BrOS/c1-10-6-7-12(13(14)9-10)5-3-4-8-16-11(2)15/h3,5-7,9H,4,8H2,1-2H3
InChIKeyWTJGUSDHRKFDDF-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.44
Rot. Bonds4

About S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate

S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate (PubChem CID 170481160) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate.

Molecular Properties

Compound NameS-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
PubChem CID170481160
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC NameS-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate
SMILESCC(=O)SCCC=Cc1ccc(C)cc1Br
InChIInChI=1S/C13H15BrOS/c1-10-6-7-12(13(14)9-10)5-3-4-8-16-11(2)15/h3,5-7,9H,4,8H2,1-2H3
InChIKeyWTJGUSDHRKFDDF-UHFFFAOYSA-N
XLogP4.44
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.23
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[4-(2-bromo-4-methylphenyl)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-(2-amino-4-methylphenyl)but-3-enyl] ethanethioate
CID 170479823
S-[4-(2-bromo-5-fluorophenyl)but-3-enyl] ethanethioate
CID 170481169
4-(2-bromo-4-methylphenyl)but-3-en-1-ol
CID 170477579
S-[4-(2-bromo-5-chlorophenyl)but-3-enyl] ethanethioate
CID 170481167
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
4-(2-bromo-4-methylphenyl)but-3-en-1-amine
CID 170487934
4-(4-acetylsulfanylbut-1-enyl)-3-methylbenzoic acid
CID 170480397
S-[4-(6-amino-2-methyl-3-pyridinyl)but-3-enyl] ethanethioate
CID 170479745
5-(4-acetylsulfanylbut-1-enyl)-2-bromobenzoic acid
CID 170481223
S-[4-(5-bromo-2-oxo-1H-pyridin-3-yl)but-3-enyl] ethanethioate
CID 170481200
2-[2-(4-acetylsulfanylbut-1-enyl)-5-fluorophenyl]acetic acid
CID 170480635
S-[4-(2-fluoro-4-sulfamoylphenyl)but-3-enyl] ethanethioate
CID 170480774

Frequently Asked Questions

What is the IUPAC name of S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate?
The IUPAC name of S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate (CID 170481160) is S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate.
What is the SMILES notation for S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate?
The canonical SMILES for S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate is CC(=O)SCCC=Cc1ccc(C)cc1Br.
What is the InChIKey of S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate?
The InChIKey is WTJGUSDHRKFDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c1-10-6-7-12(13(14)9-10)5-3-4-8-16-11(2)15/h3,5-7,9H,4,8H2,1-2H3.
What are the key properties of S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate?
S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate has a molecular weight of 299.23 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[4-(2-bromo-4-methylphenyl)but-3-enyl] ethanethioate is sourced from PubChem (CID 170481160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).