S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate

C13H15BrOS — CID 169458300

IUPACS-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
SMILESCCc1cc(Br)ccc1C=CCSC(C)=O
InChIInChI=1S/C13H15BrOS/c1-3-11-9-13(14)7-6-12(11)5-4-8-16-10(2)15/h4-7,9H,3,8H2,1-2H3
InChIKeyACFOZMFGOIWDNW-UHFFFAOYSA-N
MW299.23 g/mol
LogP4.30
Rot. Bonds4

About S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate

S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate (PubChem CID 169458300) has the molecular formula C13H15BrOS and a molecular weight of 299.23 g/mol. Its IUPAC name is S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate.

Molecular Properties

Compound NameS-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
PubChem CID169458300
Molecular FormulaC13H15BrOS
Molecular Weight299.23 g/mol
Exact Mass298.00
IUPAC NameS-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate
SMILESCCc1cc(Br)ccc1C=CCSC(C)=O
InChIInChI=1S/C13H15BrOS/c1-3-11-9-13(14)7-6-12(11)5-4-8-16-10(2)15/h4-7,9H,3,8H2,1-2H3
InChIKeyACFOZMFGOIWDNW-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-[3-(4-bromo-2-ethylphenyl)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

3-(4-bromo-2-ethylphenyl)prop-2-ene-1-thiol
CID 169456247
2-[2-(3-acetylsulfanylprop-1-enyl)-5-chlorophenyl]acetic acid
CID 169457725
3-(4-bromo-2-ethylphenyl)-N-methylprop-2-en-1-amine
CID 169474633
S-[3-(2-bromo-4-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458411
S-[3-(2-bromo-5-methylphenyl)prop-2-enyl] ethanethioate
CID 169458251
S-[3-[2-(2-oxopropyl)phenyl]prop-2-enyl] ethanethioate
CID 169457525
S-[3-(2,3,4-trifluorophenyl)prop-2-enyl] ethanethioate
CID 169457005
S-[3-(2-amino-4-methylphenyl)prop-2-enyl] ethanethioate
CID 169456917
S-[3-(4-amino-2-fluorophenyl)prop-2-enyl] ethanethioate
CID 169456877
S-[3-(2,5-dimethylphenyl)prop-2-enyl] ethanethioate
CID 169456739
2-[2-(3-acetylsulfanylprop-1-enyl)-4-chlorophenyl]acetic acid
CID 169457724
S-[3-(5-bromo-2-hydroxy-3-methoxyphenyl)prop-2-enyl] ethanethioate
CID 169458491

Frequently Asked Questions

What is the IUPAC name of S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate?
The IUPAC name of S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate (CID 169458300) is S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate.
What is the SMILES notation for S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate?
The canonical SMILES for S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate is CCc1cc(Br)ccc1C=CCSC(C)=O.
What is the InChIKey of S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate?
The InChIKey is ACFOZMFGOIWDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrOS/c1-3-11-9-13(14)7-6-12(11)5-4-8-16-10(2)15/h4-7,9H,3,8H2,1-2H3.
What are the key properties of S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate?
S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate has a molecular weight of 299.23 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-[3-(4-bromo-2-ethylphenyl)prop-2-enyl] ethanethioate is sourced from PubChem (CID 169458300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).