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

C18H13BrCl2O2S — CID 118708928

IUPAC5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H13BrCl2O2S/c19-11-4-3-6-13(21)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-5-12(16)20/h1-7,10,22H,8-9H2
InChIKeyCNUIDRBLJLHUSW-UHFFFAOYSA-N
MW444.18 g/mol
LogP6.76
Rot. Bonds3

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

5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (PubChem CID 118708928) has the molecular formula C18H13BrCl2O2S and a molecular weight of 444.18 g/mol. Its IUPAC name is 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
PubChem CID118708928
Molecular FormulaC18H13BrCl2O2S
Molecular Weight444.18 g/mol
Exact Mass441.92
IUPAC Name5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one
SMILESO=C1CC(c2c(Cl)cccc2Br)CC(O)=C1Sc1ccccc1Cl
InChIInChI=1S/C18H13BrCl2O2S/c19-11-4-3-6-13(21)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-5-12(16)20/h1-7,10,22H,8-9H2
InChIKeyCNUIDRBLJLHUSW-UHFFFAOYSA-N
XLogP6.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.18
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The IUPAC name of 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one (CID 118708928) is 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one.
What is the SMILES notation for 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The canonical SMILES for 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is O=C1CC(c2c(Cl)cccc2Br)CC(O)=C1Sc1ccccc1Cl.
What is the InChIKey of 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
The InChIKey is CNUIDRBLJLHUSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2O2S/c19-11-4-3-6-13(21)17(11)10-8-14(22)18(15(23)9-10)24-16-7-2-1-5-12(16)20/h1-7,10,22H,8-9H2.
What are the key properties of 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one?
5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one has a molecular weight of 444.18 g/mol, XLogP of 6.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromo-6-chlorophenyl)-2-(2-chlorophenyl)sulfanyl-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 118708928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).