2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol

C28H42O2S — CID 10961213

IUPAC2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42O2S/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyDQSYGNJXYMAPMV-UHFFFAOYSA-N
MW442.71 g/mol
LogP8.44
Rot. Bonds2

About 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol

2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol (PubChem CID 10961213) has the molecular formula C28H42O2S and a molecular weight of 442.71 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol
PubChem CID10961213
Molecular FormulaC28H42O2S
Molecular Weight442.71 g/mol
Exact Mass442.29
IUPAC Name2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O
InChIInChI=1S/C28H42O2S/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyDQSYGNJXYMAPMV-UHFFFAOYSA-N
XLogP8.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.71
LogP ≤ 58.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Probucol
CID 4912
Santonox
CID 7308
2,2'-Diallyl-4,4'-sulfonyldiphenol
CID 833466
4,4'-Thiobis(2-tert-butyl-6-methylphenol)
CID 7306
2,2'-Thiobis(4-methyl-6-tert-butylphenol)
CID 66661
2,2'-Thiobis(4-(1,1,3,3-tetramethylbutyl)phenol)
CID 76798
Di(2-hydroxy-5-tert-butylphenyl) sulfide
CID 220303
2,6-Di-tert-butyl-4-mercaptophenol
CID 70370
4,4'-Thiodi-o-cresol
CID 618879
4-(4-Hydroxy-3-isopropylphenylthio)-2-isopropylphenol
CID 448797
alpha,alpha'-Thiobis(2,6-di-tert-butyl-p-cresol)
CID 74184
Phenol, 4,4'-sulfonylbis[2,6-dimethyl-
CID 83310

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol?
The IUPAC name of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol (CID 10961213) is 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol is CC(C)(C)c1cc(Sc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol?
The InChIKey is DQSYGNJXYMAPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S/c1-25(2,3)19-13-17(14-20(23(19)29)26(4,5)6)31-18-15-21(27(7,8)9)24(30)22(16-18)28(10,11)12/h13-16,29-30H,1-12H3.
What are the key properties of 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol?
2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol has a molecular weight of 442.71 g/mol, XLogP of 8.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylphenol is sourced from PubChem (CID 10961213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).