[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate

C28H38O5S — CID 88828211

About [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate

[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate (PubChem CID 88828211) has the molecular formula C28H38O5S and a molecular weight of 486.67 g/mol. Its IUPAC name is [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate.

Molecular Properties

• Compound Name: [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate
• PubChem CID: 88828211
• Molecular Formula: C28H38O5S
• Molecular Weight: 486.67 g/mol
• Exact Mass: 486.24
• IUPAC Name: [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate
• SMILES: Cc1ccc(OC(COC(=O)C(C)S)C(=O)c2cc(C)cc(C(C)(C)C)c2O)c(C(C)(C)C)c1
• InChI: InChI=1S/C28H38O5S/c1-16-10-11-22(20(13-16)27(4,5)6)33-23(15-32-26(31)18(3)34)25(30)19-12-17(2)14-21(24(19)29)28(7,8)9/h10-14,18,23,29,34H,15H2,1-9H3
• InChIKey: DXCPLPJCTISENF-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 72.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.67
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate?

The IUPAC name of [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate (CID 88828211) is [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate.

What is the SMILES notation for [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate?

The canonical SMILES for [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate is Cc1ccc(OC(COC(=O)C(C)S)C(=O)c2cc(C)cc(C(C)(C)C)c2O)c(C(C)(C)C)c1.

What is the InChIKey of [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate?

The InChIKey is DXCPLPJCTISENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O5S/c1-16-10-11-22(20(13-16)27(4,5)6)33-23(15-32-26(31)18(3)34)25(30)19-12-17(2)14-21(24(19)29)28(7,8)9/h10-14,18,23,29,34H,15H2,1-9H3.

What are the key properties of [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate?

[3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate has a molecular weight of 486.67 g/mol, XLogP of 6.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3-tert-butyl-2-hydroxy-5-methylphenyl)-2-(2-tert-butyl-4-methylphenoxy)-3-oxopropyl] 2-sulfanylpropanoate is sourced from PubChem (CID 88828211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).