(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one

C22H15BrCl2OS — CID 52944441

IUPAC(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15BrCl2OS/c23-17-9-5-16(6-10-17)14-27-21(13-15-7-11-18(24)12-8-15)22(26)19-3-1-2-4-20(19)25/h1-13H,14H2/b21-13+
InChIKeyFGEKPRHIMWSTMV-FYJGNVAPSA-N
MW478.24 g/mol
LogP7.91
Rot. Bonds6

About (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one

(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 52944441) has the molecular formula C22H15BrCl2OS and a molecular weight of 478.24 g/mol. Its IUPAC name is (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID52944441
Molecular FormulaC22H15BrCl2OS
Molecular Weight478.24 g/mol
Exact Mass475.94
IUPAC Name(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(Br)cc1)c1ccccc1Cl
InChIInChI=1S/C22H15BrCl2OS/c23-17-9-5-16(6-10-17)14-27-21(13-15-7-11-18(24)12-8-15)22(26)19-3-1-2-4-20(19)25/h1-13H,14H2/b21-13+
InChIKeyFGEKPRHIMWSTMV-FYJGNVAPSA-N
XLogP7.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.24
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one (CID 52944441) is (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(Cl)cc1)SCc1ccc(Br)cc1)c1ccccc1Cl.
What is the InChIKey of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is FGEKPRHIMWSTMV-FYJGNVAPSA-N. The full InChI is InChI=1S/C22H15BrCl2OS/c23-17-9-5-16(6-10-17)14-27-21(13-15-7-11-18(24)12-8-15)22(26)19-3-1-2-4-20(19)25/h1-13H,14H2/b21-13+.
What are the key properties of (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one?
(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 478.24 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[(4-bromophenyl)methylsulfanyl]-1-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 52944441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).