3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol

C34H54O4S2 — CID 11456095

About 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol (PubChem CID 11456095) has the molecular formula C34H54O4S2 and a molecular weight of 590.94 g/mol. Its IUPAC name is 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol
• PubChem CID: 11456095
• Molecular Formula: C34H54O4S2
• Molecular Weight: 590.94 g/mol
• Exact Mass: 590.35
• IUPAC Name: 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol
• SMILES: CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCC(O)CO)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H54O4S2/c1-30(2,3)24-15-22(16-25(28(24)37)31(4,5)6)39-34(13,14)40-23-17-26(32(7,8)9)29(38-20-21(36)19-35)27(18-23)33(10,11)12/h15-18,21,35-37H,19-20H2,1-14H3
• InChIKey: IBXYNULIYAUZSE-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 69.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.94
LogP ≤ 5	8.93
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'}

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol?

The IUPAC name of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol (CID 11456095) is 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol.

What is the SMILES notation for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol?

The canonical SMILES for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCC(O)CO)c(C(C)(C)C)c1.

What is the InChIKey of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol?

The InChIKey is IBXYNULIYAUZSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O4S2/c1-30(2,3)24-15-22(16-25(28(24)37)31(4,5)6)39-34(13,14)40-23-17-26(32(7,8)9)29(38-20-21(36)19-35)27(18-23)33(10,11)12/h15-18,21,35-37H,19-20H2,1-14H3.

What are the key properties of 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol?

3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol has a molecular weight of 590.94 g/mol, XLogP of 8.93, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol is sourced from PubChem (CID 11456095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).