4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol

C32H51NO2S2 — CID 139369401

About 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol

4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol (PubChem CID 139369401) has the molecular formula C32H51NO2S2 and a molecular weight of 545.90 g/mol. Its IUPAC name is 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol.

Molecular Properties

• Compound Name: 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol
• PubChem CID: 139369401
• Molecular Formula: C32H51NO2S2
• Molecular Weight: 545.90 g/mol
• Exact Mass: 545.34
• IUPAC Name: 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol
• SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCN)c1
• InChI: InChI=1S/C32H51NO2S2/c1-28(2,3)22-16-20(17-23(26(22)34)29(4,5)6)36-32(12,13)37-21-18-24(30(7,8)9)27(35)25(19-21)31(10,11)14-15-33/h16-19,34-35H,14-15,33H2,1-13H3
• InChIKey: YYEXLYSSXZXUJS-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 66.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.90
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol?

The IUPAC name of 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol (CID 139369401) is 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol.

What is the SMILES notation for 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol?

The canonical SMILES for 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCN)c1.

What is the InChIKey of 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol?

The InChIKey is YYEXLYSSXZXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H51NO2S2/c1-28(2,3)22-16-20(17-23(26(22)34)29(4,5)6)36-32(12,13)37-21-18-24(30(7,8)9)27(35)25(19-21)31(10,11)14-15-33/h16-19,34-35H,14-15,33H2,1-13H3.

What are the key properties of 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol?

4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol has a molecular weight of 545.90 g/mol, XLogP of 9.24, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 139369401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).