ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate

C17H14BrClO2S — CID 134846332

IUPACethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1Cl)Sc1ccccc1Br
InChIInChI=1S/C17H14BrClO2S/c1-2-21-17(20)16(11-12-7-3-5-9-14(12)19)22-15-10-6-4-8-13(15)18/h3-11H,2H2,1H3/b16-11-
InChIKeyBEVVSDUAFSTYGE-WJDWOHSUSA-N
MW397.72 g/mol
LogP5.80
Rot. Bonds5

About ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate

ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate (PubChem CID 134846332) has the molecular formula C17H14BrClO2S and a molecular weight of 397.72 g/mol. Its IUPAC name is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate
PubChem CID134846332
Molecular FormulaC17H14BrClO2S
Molecular Weight397.72 g/mol
Exact Mass395.96
IUPAC Nameethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccccc1Cl)Sc1ccccc1Br
InChIInChI=1S/C17H14BrClO2S/c1-2-21-17(20)16(11-12-7-3-5-9-14(12)19)22-15-10-6-4-8-13(15)18/h3-11H,2H2,1H3/b16-11-
InChIKeyBEVVSDUAFSTYGE-WJDWOHSUSA-N
XLogP5.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.72
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate (CID 134846332) is ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate is CCOC(=O)/C(=C/c1ccccc1Cl)Sc1ccccc1Br.
What is the InChIKey of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate?
The InChIKey is BEVVSDUAFSTYGE-WJDWOHSUSA-N. The full InChI is InChI=1S/C17H14BrClO2S/c1-2-21-17(20)16(11-12-7-3-5-9-14(12)19)22-15-10-6-4-8-13(15)18/h3-11H,2H2,1H3/b16-11-.
What are the key properties of ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate?
ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate has a molecular weight of 397.72 g/mol, XLogP of 5.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-bromophenyl)sulfanyl-3-(2-chlorophenyl)prop-2-enoate is sourced from PubChem (CID 134846332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).