5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one

C25H29BrO2S — CID 71109754

About 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one

5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one (PubChem CID 71109754) has the molecular formula C25H29BrO2S and a molecular weight of 473.48 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
• PubChem CID: 71109754
• Molecular Formula: C25H29BrO2S
• Molecular Weight: 473.48 g/mol
• Exact Mass: 472.11
• IUPAC Name: 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one
• SMILES: CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(Br)cc2)CC1=O
• InChI: InChI=1S/C25H29BrO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3
• InChIKey: AFELQYOMRNHCJR-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.48
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?

The IUPAC name of 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one (CID 71109754) is 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one.

What is the SMILES notation for 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?

The canonical SMILES for 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccc(Br)cc2)CC1=O.

What is the InChIKey of 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?

The InChIKey is AFELQYOMRNHCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrO2S/c1-4-18-12-16(3)13-19(5-2)24(18)25-22(27)14-17(15-23(25)28)10-11-29-21-8-6-20(26)7-9-21/h6-9,12-13,17,27H,4-5,10-11,14-15H2,1-3H3.

What are the key properties of 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one?

5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one has a molecular weight of 473.48 g/mol, XLogP of 7.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-bromophenyl)sulfanylethyl]-2-(2,6-diethyl-4-methylphenyl)-3-hydroxycyclohex-2-en-1-one is sourced from PubChem (CID 71109754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).