[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate

C18H15BrCl2O2S — CID 154712181

IUPAC[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate
SMILESCC(=O)OC/C(SCc1ccccc1Cl)=C(\Cl)c1cccc(Br)c1
InChIInChI=1S/C18H15BrCl2O2S/c1-12(22)23-10-17(18(21)13-6-4-7-15(19)9-13)24-11-14-5-2-3-8-16(14)20/h2-9H,10-11H2,1H3/b18-17+
InChIKeyAQERGZYCHXDTSA-ISLYRVAYSA-N
MW446.19 g/mol
LogP6.51
Rot. Bonds6

About [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate

[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate (PubChem CID 154712181) has the molecular formula C18H15BrCl2O2S and a molecular weight of 446.19 g/mol. Its IUPAC name is [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate.

Molecular Properties

Compound Name[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate
PubChem CID154712181
Molecular FormulaC18H15BrCl2O2S
Molecular Weight446.19 g/mol
Exact Mass443.94
IUPAC Name[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate
SMILESCC(=O)OC/C(SCc1ccccc1Cl)=C(\Cl)c1cccc(Br)c1
InChIInChI=1S/C18H15BrCl2O2S/c1-12(22)23-10-17(18(21)13-6-4-7-15(19)9-13)24-11-14-5-2-3-8-16(14)20/h2-9H,10-11H2,1H3/b18-17+
InChIKeyAQERGZYCHXDTSA-ISLYRVAYSA-N
XLogP6.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.19
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate 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 [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate?
The IUPAC name of [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate (CID 154712181) is [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate.
What is the SMILES notation for [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate?
The canonical SMILES for [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate is CC(=O)OC/C(SCc1ccccc1Cl)=C(\Cl)c1cccc(Br)c1.
What is the InChIKey of [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate?
The InChIKey is AQERGZYCHXDTSA-ISLYRVAYSA-N. The full InChI is InChI=1S/C18H15BrCl2O2S/c1-12(22)23-10-17(18(21)13-6-4-7-15(19)9-13)24-11-14-5-2-3-8-16(14)20/h2-9H,10-11H2,1H3/b18-17+.
What are the key properties of [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate?
[(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate has a molecular weight of 446.19 g/mol, XLogP of 6.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(3-bromophenyl)-3-chloro-2-[(2-chlorophenyl)methylsulfanyl]prop-2-enyl] acetate is sourced from PubChem (CID 154712181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).