(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C23H19BrOS2 — CID 24957806

IUPAC(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrOS2/c1-16-3-11-21(12-4-16)27-22(15-17-5-13-20(26-2)14-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+
InChIKeyDKCFMUJPEFCCAP-PXLXIMEGSA-N
MW455.44 g/mol
LogP7.50
Rot. Bonds6

About (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 24957806) has the molecular formula C23H19BrOS2 and a molecular weight of 455.44 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
PubChem CID24957806
Molecular FormulaC23H19BrOS2
Molecular Weight455.44 g/mol
Exact Mass454.01
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one
SMILESCSc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H19BrOS2/c1-16-3-11-21(12-4-16)27-22(15-17-5-13-20(26-2)14-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+
InChIKeyDKCFMUJPEFCCAP-PXLXIMEGSA-N
XLogP7.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.44
LogP ≤ 57.50
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)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 24957806) is (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C(/Sc2ccc(C)cc2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
The InChIKey is DKCFMUJPEFCCAP-PXLXIMEGSA-N. The full InChI is InChI=1S/C23H19BrOS2/c1-16-3-11-21(12-4-16)27-22(15-17-5-13-20(26-2)14-6-17)23(25)18-7-9-19(24)10-8-18/h3-15H,1-2H3/b22-15+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 455.44 g/mol, XLogP of 7.50, 6 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)sulfanyl-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 24957806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).