5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one

C18H12BrCl3O2S — CID 118708933

IUPAC5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(Br)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H12BrCl3O2S/c19-10-5-6-12(21)16(17(10)22)9-7-13(23)18(14(24)8-9)25-15-4-2-1-3-11(15)20/h1-6,9,23H,7-8H2
InChIKeyZOOIILKVKCYCJZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP7.42
Rot. Bonds3

About 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one

5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708933) has the molecular formula C18H12BrCl3O2S and a molecular weight of 478.62 g/mol. Its IUPAC name is 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
PubChem CID118708933
Molecular FormulaC18H12BrCl3O2S
Molecular Weight478.62 g/mol
Exact Mass475.88
IUPAC Name5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)ccc(Br)c2Cl)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H12BrCl3O2S/c19-10-5-6-12(21)16(17(10)22)9-7-13(23)18(14(24)8-9)25-15-4-2-1-3-11(15)20/h1-6,9,23H,7-8H2
InChIKeyZOOIILKVKCYCJZ-UHFFFAOYSA-N
XLogP7.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.62
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (CID 118708933) is 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)ccc(Br)c2Cl)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is ZOOIILKVKCYCJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrCl3O2S/c19-10-5-6-12(21)16(17(10)22)9-7-13(23)18(14(24)8-9)25-15-4-2-1-3-11(15)20/h1-6,9,23H,7-8H2.
What are the key properties of 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 478.62 g/mol, XLogP of 7.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-2,6-dichlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).