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

C33H52O4S2 — CID 139386541

IUPAC2-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
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1
InChIInChI=1S/C33H52O4S2/c1-29(2,3)23-17-21(19-25(27(23)36)31(7,8)13-15-34)38-33(11,12)39-22-18-24(30(4,5)6)28(37)26(20-22)32(9,10)14-16-35/h17-20,34-37H,13-16H2,1-12H3
InChIKeyRLLJVCZTIQRSCO-UHFFFAOYSA-N
MW576.91 g/mol
LogP8.63
Rot. Bonds10

About 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

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 (PubChem CID 139386541) has the molecular formula C33H52O4S2 and a molecular weight of 576.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID139386541
Molecular FormulaC33H52O4S2
Molecular Weight576.91 g/mol
Exact Mass576.33
IUPAC Name2-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
SMILESCC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1
InChIInChI=1S/C33H52O4S2/c1-29(2,3)23-17-21(19-25(27(23)36)31(7,8)13-15-34)38-33(11,12)39-22-18-24(30(4,5)6)28(37)26(20-22)32(9,10)14-16-35/h17-20,34-37H,13-16H2,1-12H3
InChIKeyRLLJVCZTIQRSCO-UHFFFAOYSA-N
XLogP8.63
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.91
LogP ≤ 58.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[3-(4-amino-2-methylbutan-2-yl)-5-tert-butyl-4-hydroxyphenyl]sulfanylpropan-2-ylsulfanyl]-2,6-ditert-butylphenol
CID 139369401
CID 101108698
CID 101108698
2,6-ditert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]sulfanylbutan-2-ylsulfanyl]phenol
CID 143127523
2-[3-tert-butyl-4-hydroxy-5-(4-hydroxy-2-methylbutan-2-yl)phenyl]sulfanyl-7-thiabicyclo[4.1.0]hepta-1(6),2,4-trien-3-ol
CID 155792298
2-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenyl]-2-propylpropanedioic acid
CID 139905936
(2S,3R)-4-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]butane-1,2,3-triol
CID 11628737
3-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]propane-1,2-diol
CID 11456095
(2R,3R)-1-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-2,3-diol
CID 58593369
bis(2,6-ditert-butylbenzene-1,4-diol);ethane-1,2-diol
CID 172795780
(2S,3R,4R,5R)-6-[2-tert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]-6-(2-methylhexan-2-yl)phenoxy]hexane-1,2,3,4,5-pentol
CID 143442674
2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-methylpropanoic acid
CID 21449471
(2R,3S,4R)-5-[2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenoxy]pentane-1,2,3,4-tetrol
CID 91470428

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1)Sc1cc(C(C)(C)C)c(O)c(C(C)(C)CCO)c1.
What is the InChIKey of 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?
The InChIKey is RLLJVCZTIQRSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4S2/c1-29(2,3)23-17-21(19-25(27(23)36)31(7,8)13-15-34)38-33(11,12)39-22-18-24(30(4,5)6)28(37)26(20-22)32(9,10)14-16-35/h17-20,34-37H,13-16H2,1-12H3.
What are the key properties of 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?
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 has a molecular weight of 576.91 g/mol, XLogP of 8.63, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139386541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).