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

C28H42O2S — CID 10898437

IUPAC2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H42O2S/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)31-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyANJHKVLUGKEZJB-UHFFFAOYSA-N
MW442.71 g/mol
LogP8.44
Rot. Bonds2

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

2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol (PubChem CID 10898437) has the molecular formula C28H42O2S and a molecular weight of 442.71 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol
PubChem CID10898437
Molecular FormulaC28H42O2S
Molecular Weight442.71 g/mol
Exact Mass442.29
IUPAC Name2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol
SMILESCC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C28H42O2S/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)31-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3
InChIKeyANJHKVLUGKEZJB-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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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol?
The IUPAC name of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol (CID 10898437) is 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol.
What is the SMILES notation for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol?
The canonical SMILES for 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol is CC(C)(C)c1cc(Sc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol?
The InChIKey is ANJHKVLUGKEZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O2S/c1-25(2,3)17-13-19(27(7,8)9)23(29)21(15-17)31-22-16-18(26(4,5)6)14-20(24(22)30)28(10,11)12/h13-16,29-30H,1-12H3.
What are the key properties of 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol?
2,4-ditert-butyl-6-(3,5-ditert-butyl-2-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 2,4-ditert-butyl-6-(3,5-ditert-butyl-2-hydroxyphenyl)sulfanylphenol is sourced from PubChem (CID 10898437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).