(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C23H18BrFOS — CID 24957805

IUPAC(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(F)c(C)c2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrFOS/c1-15-3-10-20(11-4-15)27-22(14-17-5-12-21(25)16(2)13-17)23(26)18-6-8-19(24)9-7-18/h3-14H,1-2H3/b22-14+
InChIKeyNZOKLTVTLNSHHC-HYARGMPZSA-N
MW441.37 g/mol
LogP7.22
Rot. Bonds5

About (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24957805) has the molecular formula C23H18BrFOS and a molecular weight of 441.37 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24957805
Molecular FormulaC23H18BrFOS
Molecular Weight441.37 g/mol
Exact Mass440.02
IUPAC Name(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(F)c(C)c2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H18BrFOS/c1-15-3-10-20(11-4-15)27-22(14-17-5-12-21(25)16(2)13-17)23(26)18-6-8-19(24)9-7-18/h3-14H,1-2H3/b22-14+
InChIKeyNZOKLTVTLNSHHC-HYARGMPZSA-N
XLogP7.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.37
LogP ≤ 57.22
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)-1-(4-bromophenyl)-3-(4-chlorophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962921
1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
CID 68544206
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24958182
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187
(Z)-3-(dimethylamino)-1-(4-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 6287102
(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 68540997
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
(Z)-2-bromo-1-(4-methylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 101427155
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52949498

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24957805) is (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(F)c(C)c2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The InChIKey is NZOKLTVTLNSHHC-HYARGMPZSA-N. The full InChI is InChI=1S/C23H18BrFOS/c1-15-3-10-20(11-4-15)27-22(14-17-5-12-21(25)16(2)13-17)23(26)18-6-8-19(24)9-7-18/h3-14H,1-2H3/b22-14+.
What are the key properties of (E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 441.37 g/mol, XLogP of 7.22, 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)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24957805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).