4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one

C27H32Cl3NO2S — CID 123440696

About 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one

4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one (PubChem CID 123440696) has the molecular formula C27H32Cl3NO2S and a molecular weight of 540.98 g/mol. Its IUPAC name is 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one.

Molecular Properties

• Compound Name: 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
• PubChem CID: 123440696
• Molecular Formula: C27H32Cl3NO2S
• Molecular Weight: 540.98 g/mol
• Exact Mass: 539.12
• IUPAC Name: 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one
• SMILES: C=CCC1OC(c2cc(Cl)cc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CSC(C)(C)C)C1=O
• InChI: InChI=1S/C27H32Cl3NO2S/c1-6-8-23-26(32)31(22(7-2)16-34-27(3,4)5)24(17-9-11-19(28)12-10-17)25(33-23)18-13-20(29)15-21(30)14-18/h6,9-15,22-25H,1,7-8,16H2,2-5H3
• InChIKey: VFLZSUYZPYAMPN-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.98
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?

The IUPAC name of 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one (CID 123440696) is 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one.

What is the SMILES notation for 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?

The canonical SMILES for 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one is C=CCC1OC(c2cc(Cl)cc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CC)CSC(C)(C)C)C1=O.

What is the InChIKey of 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?

The InChIKey is VFLZSUYZPYAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32Cl3NO2S/c1-6-8-23-26(32)31(22(7-2)16-34-27(3,4)5)24(17-9-11-19(28)12-10-17)25(33-23)18-13-20(29)15-21(30)14-18/h6,9-15,22-25H,1,7-8,16H2,2-5H3.

What are the key properties of 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one?

4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one has a molecular weight of 540.98 g/mol, XLogP of 8.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-tert-butylsulfanylbutan-2-yl)-5-(4-chlorophenyl)-6-(3,5-dichlorophenyl)-2-prop-2-enylmorpholin-3-one is sourced from PubChem (CID 123440696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).