(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C24H19BrO2S — CID 52942191

IUPAC(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCC(=O)c1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H19BrO2S/c1-16-3-13-22(14-4-16)28-23(24(27)20-9-11-21(25)12-10-20)15-18-5-7-19(8-6-18)17(2)26/h3-15H,1-2H3/b23-15+
InChIKeyMONHRVIRFYLSBI-HZHRSRAPSA-N
MW451.39 g/mol
LogP6.98
Rot. Bonds6

About (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 52942191) has the molecular formula C24H19BrO2S and a molecular weight of 451.39 g/mol. Its IUPAC name is (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID52942191
Molecular FormulaC24H19BrO2S
Molecular Weight451.39 g/mol
Exact Mass450.03
IUPAC Name(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCC(=O)c1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H19BrO2S/c1-16-3-13-22(14-4-16)28-23(24(27)20-9-11-21(25)12-10-20)15-18-5-7-19(8-6-18)17(2)26/h3-15H,1-2H3/b23-15+
InChIKeyMONHRVIRFYLSBI-HZHRSRAPSA-N
XLogP6.98
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.39
LogP ≤ 56.98
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)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 52942191) is (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is CC(=O)c1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is MONHRVIRFYLSBI-HZHRSRAPSA-N. The full InChI is InChI=1S/C24H19BrO2S/c1-16-3-13-22(14-4-16)28-23(24(27)20-9-11-21(25)12-10-20)15-18-5-7-19(8-6-18)17(2)26/h3-15H,1-2H3/b23-15+.
What are the key properties of (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 451.39 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-acetylphenyl)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 52942191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).