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

C21H13Br2FOS — CID 24962558

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2FOS/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+
InChIKeyXWDIRZZRAYAWCU-DEDYPNTBSA-N
MW492.21 g/mol
LogP7.37
Rot. Bonds5

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

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 24962558) has the molecular formula C21H13Br2FOS and a molecular weight of 492.21 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID24962558
Molecular FormulaC21H13Br2FOS
Molecular Weight492.21 g/mol
Exact Mass489.90
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2FOS/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+
InChIKeyXWDIRZZRAYAWCU-DEDYPNTBSA-N
XLogP7.37
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.21
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one (CID 24962558) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is XWDIRZZRAYAWCU-DEDYPNTBSA-N. The full InChI is InChI=1S/C21H13Br2FOS/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-fluorophenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 492.21 g/mol, XLogP of 7.37, 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-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 24962558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).