2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol

C39H72OS3 — CID 10941338

IUPAC2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
SMILESCCCCCCCCSC(SCCCCCCCC)(SCCCCCCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H72OS3/c1-10-13-16-19-22-25-28-41-39(42-29-26-23-20-17-14-11-2,43-30-27-24-21-18-15-12-3)33-31-34(37(4,5)6)36(40)35(32-33)38(7,8)9/h31-32,40H,10-30H2,1-9H3
InChIKeyCZZUFPSNALIFRU-UHFFFAOYSA-N
MW653.21 g/mol
LogP14.38
Rot. Bonds25

About 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol

2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol (PubChem CID 10941338) has the molecular formula C39H72OS3 and a molecular weight of 653.21 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
PubChem CID10941338
Molecular FormulaC39H72OS3
Molecular Weight653.21 g/mol
Exact Mass652.47
IUPAC Name2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
SMILESCCCCCCCCSC(SCCCCCCCC)(SCCCCCCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C39H72OS3/c1-10-13-16-19-22-25-28-41-39(42-29-26-23-20-17-14-11-2,43-30-27-24-21-18-15-12-3)33-31-34(37(4,5)6)36(40)35(32-33)38(7,8)9/h31-32,40H,10-30H2,1-9H3
InChIKeyCZZUFPSNALIFRU-UHFFFAOYSA-N
XLogP14.38
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.21
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol (CID 10941338) is 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol is CCCCCCCCSC(SCCCCCCCC)(SCCCCCCCC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol?
The InChIKey is CZZUFPSNALIFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H72OS3/c1-10-13-16-19-22-25-28-41-39(42-29-26-23-20-17-14-11-2,43-30-27-24-21-18-15-12-3)33-31-34(37(4,5)6)36(40)35(32-33)38(7,8)9/h31-32,40H,10-30H2,1-9H3.
What are the key properties of 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol?
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol has a molecular weight of 653.21 g/mol, XLogP of 14.38, 25 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol is sourced from PubChem (CID 10941338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).