4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one

C18H14Br2O2S — CID 66992682

IUPAC4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one
SMILESO=C(C=Cc1ccc(Br)cc1)CS(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C18H14Br2O2S/c19-16-6-1-14(2-7-16)5-10-18(21)13-23(22)12-11-15-3-8-17(20)9-4-15/h1-12H,13H2
InChIKeyJODRMGMEJDNYFE-UHFFFAOYSA-N
MW454.18 g/mol
LogP5.21
Rot. Bonds6

About 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one

4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one (PubChem CID 66992682) has the molecular formula C18H14Br2O2S and a molecular weight of 454.18 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one
PubChem CID66992682
Molecular FormulaC18H14Br2O2S
Molecular Weight454.18 g/mol
Exact Mass451.91
IUPAC Name4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one
SMILESO=C(C=Cc1ccc(Br)cc1)CS(=O)C=Cc1ccc(Br)cc1
InChIInChI=1S/C18H14Br2O2S/c19-16-6-1-14(2-7-16)5-10-18(21)13-23(22)12-11-15-3-8-17(20)9-4-15/h1-12H,13H2
InChIKeyJODRMGMEJDNYFE-UHFFFAOYSA-N
XLogP5.21
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.18
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one 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 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one?
The IUPAC name of 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one (CID 66992682) is 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one?
The canonical SMILES for 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one is O=C(C=Cc1ccc(Br)cc1)CS(=O)C=Cc1ccc(Br)cc1.
What is the InChIKey of 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one?
The InChIKey is JODRMGMEJDNYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Br2O2S/c19-16-6-1-14(2-7-16)5-10-18(21)13-23(22)12-11-15-3-8-17(20)9-4-15/h1-12H,13H2.
What are the key properties of 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one?
4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one has a molecular weight of 454.18 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-[2-(4-bromophenyl)ethenylsulfinyl]but-3-en-2-one is sourced from PubChem (CID 66992682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).