(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

C22H13Br2F3O2S — CID 24961831

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OC(F)(F)F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H13Br2F3O2S/c23-16-5-3-15(4-6-16)21(28)20(30-19-11-7-17(24)8-12-19)13-14-1-9-18(10-2-14)29-22(25,26)27/h1-13H/b20-13+
InChIKeyFHRBLWZFEYYULD-DEDYPNTBSA-N
MW558.21 g/mol
LogP8.13
Rot. Bonds6

About (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (PubChem CID 24961831) has the molecular formula C22H13Br2F3O2S and a molecular weight of 558.21 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
PubChem CID24961831
Molecular FormulaC22H13Br2F3O2S
Molecular Weight558.21 g/mol
Exact Mass555.90
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(OC(F)(F)F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C22H13Br2F3O2S/c23-16-5-3-15(4-6-16)21(28)20(30-19-11-7-17(24)8-12-19)13-14-1-9-18(10-2-14)29-22(25,26)27/h1-13H/b20-13+
InChIKeyFHRBLWZFEYYULD-DEDYPNTBSA-N
XLogP8.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.21
LogP ≤ 58.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]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-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one (CID 24961831) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is O=C(/C(=C\c1ccc(OC(F)(F)F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
The InChIKey is FHRBLWZFEYYULD-DEDYPNTBSA-N. The full InChI is InChI=1S/C22H13Br2F3O2S/c23-16-5-3-15(4-6-16)21(28)20(30-19-11-7-17(24)8-12-19)13-14-1-9-18(10-2-14)29-22(25,26)27/h1-13H/b20-13+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one has a molecular weight of 558.21 g/mol, XLogP of 8.13, 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-bromophenyl)sulfanyl-3-[4-(trifluoromethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 24961831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).