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

C21H13Br2IOS — CID 24961475

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(I)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2IOS/c22-16-5-3-15(4-6-16)21(25)20(13-14-1-9-18(24)10-2-14)26-19-11-7-17(23)8-12-19/h1-13H/b20-13+
InChIKeyLOTAEYZDNWCHCN-DEDYPNTBSA-N
MW600.11 g/mol
LogP7.83
Rot. Bonds5

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

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one (PubChem CID 24961475) has the molecular formula C21H13Br2IOS and a molecular weight of 600.11 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one
PubChem CID24961475
Molecular FormulaC21H13Br2IOS
Molecular Weight600.11 g/mol
Exact Mass597.81
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(I)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2IOS/c22-16-5-3-15(4-6-16)21(25)20(13-14-1-9-18(24)10-2-14)26-19-11-7-17(23)8-12-19/h1-13H/b20-13+
InChIKeyLOTAEYZDNWCHCN-DEDYPNTBSA-N
XLogP7.83
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.11
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-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 (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one (CID 24961475) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(I)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one?
The InChIKey is LOTAEYZDNWCHCN-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H13Br2IOS/c22-16-5-3-15(4-6-16)21(25)20(13-14-1-9-18(24)10-2-14)26-19-11-7-17(23)8-12-19/h1-13H/b20-13+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one has a molecular weight of 600.11 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-iodophenyl)prop-2-en-1-one is sourced from PubChem (CID 24961475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).