2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one

C25H30O2S — CID 71110055

About 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one (PubChem CID 71110055) has the molecular formula C25H30O2S and a molecular weight of 394.58 g/mol. Its IUPAC name is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one.

Molecular Properties

• Compound Name: 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
• PubChem CID: 71110055
• Molecular Formula: C25H30O2S
• Molecular Weight: 394.58 g/mol
• Exact Mass: 394.20
• IUPAC Name: 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one
• SMILES: CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccccc2)CC1=O
• InChI: InChI=1S/C25H30O2S/c1-4-19-13-17(3)14-20(5-2)24(19)25-22(26)15-18(16-23(25)27)11-12-28-21-9-7-6-8-10-21/h6-10,13-14,18,26H,4-5,11-12,15-16H2,1-3H3
• InChIKey: XCMXLRBSXUBHMV-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 37.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.58
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?

The IUPAC name of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one (CID 71110055) is 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one.

What is the SMILES notation for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?

The canonical SMILES for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one is CCc1cc(C)cc(CC)c1C1=C(O)CC(CCSc2ccccc2)CC1=O.

What is the InChIKey of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?

The InChIKey is XCMXLRBSXUBHMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O2S/c1-4-19-13-17(3)14-20(5-2)24(19)25-22(26)15-18(16-23(25)27)11-12-28-21-9-7-6-8-10-21/h6-10,13-14,18,26H,4-5,11-12,15-16H2,1-3H3.

What are the key properties of 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one?

2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one has a molecular weight of 394.58 g/mol, XLogP of 6.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-diethyl-4-methylphenyl)-3-hydroxy-5-(2-phenylsulfanylethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 71110055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).