2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol

C33H52O2S2 — CID 143127523

IUPAC2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
SMILESCCC(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)CC)c1
InChIInChI=1S/C33H52O2S2/c1-15-32(12,13)26-20-22(19-25(28(26)35)31(9,10)11)37-33(14,16-2)36-21-17-23(29(3,4)5)27(34)24(18-21)30(6,7)8/h17-20,34-35H,15-16H2,1-14H3
InChIKeyFGLKNQFIPFOAMA-UHFFFAOYSA-N
MW544.91 g/mol
LogP10.69
Rot. Bonds7

About 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol

2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol (PubChem CID 143127523) has the molecular formula C33H52O2S2 and a molecular weight of 544.91 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
PubChem CID143127523
Molecular FormulaC33H52O2S2
Molecular Weight544.91 g/mol
Exact Mass544.34
IUPAC Name2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
SMILESCCC(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)CC)c1
InChIInChI=1S/C33H52O2S2/c1-15-32(12,13)26-20-22(19-25(28(26)35)31(9,10)11)37-33(14,16-2)36-21-17-23(29(3,4)5)27(34)24(18-21)30(6,7)8/h17-20,34-35H,15-16H2,1-14H3
InChIKeyFGLKNQFIPFOAMA-UHFFFAOYSA-N
XLogP10.69
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.91
LogP ≤ 510.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanylpropan-2-ylsulfanyl]-6-(4-hydroxy-2-methylbutan-2-yl)phenol
CID 139386541
4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol
CID 139369401
[(2R)-2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-yl] ethaneperoxoate
CID 88504067
CID 101108698
CID 101108698
5-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylbutan-2-ylsulfanyl]phenoxy]-5-oxopentanoic acid;ethane;2-methylpropane
CID 143127512
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
4-bis[(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl]phosphanylsulfanyl-2,6-ditert-butylphenol
CID 88686574
4-[3-[4-hydroxy-3,5-bis(2-methylbutan-2-yl)phenyl]propyl]-2,6-bis(2-methylbutan-2-yl)phenol
CID 54117859
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)pentasulfanyl]phenol
CID 11114490
2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)hexasulfanyl]phenol
CID 15852116
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2,6-ditert-butyl-4-[(2R)-1-chloropropan-2-yl]sulfanylphenol
CID 54059051

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol (CID 143127523) is 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol is CCC(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)CC)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol?
The InChIKey is FGLKNQFIPFOAMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O2S2/c1-15-32(12,13)26-20-22(19-25(28(26)35)31(9,10)11)37-33(14,16-2)36-21-17-23(29(3,4)5)27(34)24(18-21)30(6,7)8/h17-20,34-35H,15-16H2,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol?
2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol has a molecular weight of 544.91 g/mol, XLogP of 10.69, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol is sourced from PubChem (CID 143127523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).