(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one

C21H12BrClF2OS — CID 24960745

IUPAC(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12BrClF2OS/c22-15-4-9-18(10-5-15)27-20(11-14-3-8-17(24)12-19(14)25)21(26)13-1-6-16(23)7-2-13/h1-12H/b20-11+
InChIKeyLPAAWTSLCHMQKB-RGVLZGJSSA-N
MW465.75 g/mol
LogP7.40
Rot. Bonds5

About (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one

(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one (PubChem CID 24960745) has the molecular formula C21H12BrClF2OS and a molecular weight of 465.75 g/mol. Its IUPAC name is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one
PubChem CID24960745
Molecular FormulaC21H12BrClF2OS
Molecular Weight465.75 g/mol
Exact Mass463.94
IUPAC Name(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H12BrClF2OS/c22-15-4-9-18(10-5-15)27-20(11-14-3-8-17(24)12-19(14)25)21(26)13-1-6-16(23)7-2-13/h1-12H/b20-11+
InChIKeyLPAAWTSLCHMQKB-RGVLZGJSSA-N
XLogP7.40
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.75
LogP ≤ 57.40
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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Related Compounds

(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 24960013
(E)-1,3-bis(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 24960381
(E)-1-(4-Bromophenyl)-2-(4-bromophenylthio)-3-(2,4-dichlorophenyl)-prop-2-en-1-one
CID 24960743
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2-chloro-4-fluorophenyl)prop-2-en-1-one
CID 24960746
(E)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)prop-2-en-1-one
CID 24961470
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
CID 24961472
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(3,5-dimethylphenyl)prop-2-en-1-one
CID 24962556
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
(E)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52943369
(E)-3-(4-bromophenyl)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52943370

Frequently Asked Questions

What is the IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one (CID 24960745) is (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(F)cc1F)Sc1ccc(Br)cc1)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one?
The InChIKey is LPAAWTSLCHMQKB-RGVLZGJSSA-N. The full InChI is InChI=1S/C21H12BrClF2OS/c22-15-4-9-18(10-5-15)27-20(11-14-3-8-17(24)12-19(14)25)21(26)13-1-6-16(23)7-2-13/h1-12H/b20-11+.
What are the key properties of (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one?
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one has a molecular weight of 465.75 g/mol, XLogP of 7.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(2,4-difluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 24960745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).