6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one

C22H32ClNOS — CID 144758098

About 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one

6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (PubChem CID 144758098) has the molecular formula C22H32ClNOS and a molecular weight of 394.02 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.

Molecular Properties

• Compound Name: 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
• PubChem CID: 144758098
• Molecular Formula: C22H32ClNOS
• Molecular Weight: 394.02 g/mol
• Exact Mass: 393.19
• IUPAC Name: 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one
• SMILES: C=CCC1CCC(c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O
• InChI: InChI=1S/C22H32ClNOS/c1-6-7-18-10-13-20(17-8-11-19(23)12-9-17)24(22(18)25)21(15(2)3)14-26-16(4)5/h6,8-9,11-12,15-16,18,20-21H,1,7,10,13-14H2,2-5H3
• InChIKey: MWIIMQBQKROFJD-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 20.31 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.02
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?

The IUPAC name of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one (CID 144758098) is 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one.

What is the SMILES notation for 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?

The canonical SMILES for 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one is C=CCC1CCC(c2ccc(Cl)cc2)N(C(CSC(C)C)C(C)C)C1=O.

What is the InChIKey of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?

The InChIKey is MWIIMQBQKROFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNOS/c1-6-7-18-10-13-20(17-8-11-19(23)12-9-17)24(22(18)25)21(15(2)3)14-26-16(4)5/h6,8-9,11-12,15-16,18,20-21H,1,7,10,13-14H2,2-5H3.

What are the key properties of 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one?

6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one has a molecular weight of 394.02 g/mol, XLogP of 6.36, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chlorophenyl)-1-(3-methyl-1-propan-2-ylsulfanylbutan-2-yl)-3-prop-2-enylpiperidin-2-one is sourced from PubChem (CID 144758098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).