2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol

C34H54O3S2 — CID 143139858

About 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol

2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol (PubChem CID 143139858) has the molecular formula C34H54O3S2 and a molecular weight of 574.94 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol
• PubChem CID: 143139858
• Molecular Formula: C34H54O3S2
• Molecular Weight: 574.94 g/mol
• Exact Mass: 574.35
• IUPAC Name: 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol
• SMILES: CC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCCCCO)c(C(C)(C)C)c1
• InChI: InChI=1S/C34H54O3S2/c1-22(38-23-18-25(31(2,3)4)29(36)26(19-23)32(5,6)7)39-24-20-27(33(8,9)10)30(37-17-15-14-16-35)28(21-24)34(11,12)13/h18-22,35-36H,14-17H2,1-13H3
• InChIKey: SRRCSOSVAFIEGS-UHFFFAOYSA-N
• XLogP: 9.96
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.94
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol?

The IUPAC name of 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol (CID 143139858) is 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol.

What is the SMILES notation for 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol?

The canonical SMILES for 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol is CC(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)Sc1cc(C(C)(C)C)c(OCCCCO)c(C(C)(C)C)c1.

What is the InChIKey of 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol?

The InChIKey is SRRCSOSVAFIEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54O3S2/c1-22(38-23-18-25(31(2,3)4)29(36)26(19-23)32(5,6)7)39-24-20-27(33(8,9)10)30(37-17-15-14-16-35)28(21-24)34(11,12)13/h18-22,35-36H,14-17H2,1-13H3.

What are the key properties of 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol?

2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol has a molecular weight of 574.94 g/mol, XLogP of 9.96, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[1-[3,5-ditert-butyl-4-(4-hydroxybutoxy)phenyl]sulfanylethylsulfanyl]phenol is sourced from PubChem (CID 143139858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).