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

C21H13Br2ClOS — CID 68544206

IUPAC1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(Cl)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2ClOS/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
InChIKeyXHSHQDBGGXIZDA-UHFFFAOYSA-N
MW508.66 g/mol
LogP7.88
Rot. Bonds5

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

1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one (PubChem CID 68544206) has the molecular formula C21H13Br2ClOS and a molecular weight of 508.66 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
PubChem CID68544206
Molecular FormulaC21H13Br2ClOS
Molecular Weight508.66 g/mol
Exact Mass505.87
IUPAC Name1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one
SMILESO=C(C(=Cc1ccc(Cl)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H13Br2ClOS/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
InChIKeyXHSHQDBGGXIZDA-UHFFFAOYSA-N
XLogP7.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.66
LogP ≤ 57.88
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
(E)-2-(4-bromophenyl)sulfanyl-1-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 24958182
1-(4-bromophenyl)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]prop-2-en-1-one
CID 68539868
(E)-1-(4-bromophenyl)-3-(4-fluoro-3-methylphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24957805
(E)-1-(4-chlorophenyl)-3-(4-methoxyphenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 24962195
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(Z)-1-(2-bromophenyl)-3-(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 68540997
1-(4-bromophenyl)-3-(2,4-dichlorophenyl)-2-(4-methoxyphenyl)sulfanylprop-2-en-1-one
CID 68543469
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(2,3,4,5,6-pentafluorophenyl)prop-2-en-1-one
CID 24958555
(Z)-2-azido-1-(4-bromophenyl)-3-(4-chlorophenyl)prop-2-en-1-one
CID 102102284
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-pyridin-3-ylprop-2-en-1-one
CID 68542168

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one (CID 68544206) is 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one is O=C(C(=Cc1ccc(Cl)cc1)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one?
The InChIKey is XHSHQDBGGXIZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Br2ClOS/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.
What are the key properties of 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one?
1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one has a molecular weight of 508.66 g/mol, XLogP of 7.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 68544206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).