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

C24H21BrOS2 — CID 52941994

IUPAC(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrOS2/c1-17-3-5-19(6-4-17)16-28-23(15-18-7-13-22(27-2)14-8-18)24(26)20-9-11-21(25)12-10-20/h3-15H,16H2,1-2H3/b23-15+
InChIKeyICNUDDGMBXPVRV-HZHRSRAPSA-N
MW469.47 g/mol
LogP7.64
Rot. Bonds7

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

(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 52941994) has the molecular formula C24H21BrOS2 and a molecular weight of 469.47 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID52941994
Molecular FormulaC24H21BrOS2
Molecular Weight469.47 g/mol
Exact Mass468.02
IUPAC Name(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H21BrOS2/c1-17-3-5-19(6-4-17)16-28-23(15-18-7-13-22(27-2)14-8-18)24(26)20-9-11-21(25)12-10-20/h3-15H,16H2,1-2H3/b23-15+
InChIKeyICNUDDGMBXPVRV-HZHRSRAPSA-N
XLogP7.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 52941994) is (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(/SCc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is ICNUDDGMBXPVRV-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H21BrOS2/c1-17-3-5-19(6-4-17)16-28-23(15-18-7-13-22(27-2)14-8-18)24(26)20-9-11-21(25)12-10-20/h3-15H,16H2,1-2H3/b23-15+.
What are the key properties of (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 469.47 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 52941994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).