2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide

C33H52N2O3S2 — CID 11433273

About 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide

2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide (PubChem CID 11433273) has the molecular formula C33H52N2O3S2 and a molecular weight of 588.92 g/mol. Its IUPAC name is 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide.

Molecular Properties

• Compound Name: 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide
• PubChem CID: 11433273
• Molecular Formula: C33H52N2O3S2
• Molecular Weight: 588.92 g/mol
• Exact Mass: 588.34
• IUPAC Name: 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide
• SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC/C(N)=N/O)c(C(C)(C)C)c1
• InChI: InChI=1S/C33H52N2O3S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)39-33(13,14)40-21-17-24(31(7,8)9)28(38-19-26(34)35-37)25(18-21)32(10,11)12/h15-18,36-37H,19H2,1-14H3,(H2,34,35)
• InChIKey: WMEVKGSAFKCGJI-UHFFFAOYSA-N
• XLogP: 9.33
• TPSA: 88.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.92
LogP ≤ 5	9.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide?

The IUPAC name of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide (CID 11433273) is 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide.

What is the SMILES notation for 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide?

The canonical SMILES for 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OC/C(N)=N/O)c(C(C)(C)C)c1.

What is the InChIKey of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide?

The InChIKey is WMEVKGSAFKCGJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52N2O3S2/c1-29(2,3)22-15-20(16-23(27(22)36)30(4,5)6)39-33(13,14)40-21-17-24(31(7,8)9)28(38-19-26(34)35-37)25(18-21)32(10,11)12/h15-18,36-37H,19H2,1-14H3,(H2,34,35).

What are the key properties of 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide?

2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide has a molecular weight of 588.92 g/mol, XLogP of 9.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]-N'-hydroxyethanimidamide is sourced from PubChem (CID 11433273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).