2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol

C28H34O2S — CID 172825443

IUPAC2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol
SMILESOc1c(C2CCC2)cc(Sc2cc(C3CCC3)c(O)c(C3CCC3)c2)cc1C1CCC1
InChIInChI=1S/C28H34O2S/c29-27-23(17-5-1-6-17)13-21(14-24(27)18-7-2-8-18)31-22-15-25(19-9-3-10-19)28(30)26(16-22)20-11-4-12-20/h13-20,29-30H,1-12H2
InChIKeyUUJFIWKJEQIHEH-UHFFFAOYSA-N
MW434.65 g/mol
LogP8.32
Rot. Bonds6

About 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol

2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol (PubChem CID 172825443) has the molecular formula C28H34O2S and a molecular weight of 434.65 g/mol. Its IUPAC name is 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol.

Molecular Properties

Compound Name2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol
PubChem CID172825443
Molecular FormulaC28H34O2S
Molecular Weight434.65 g/mol
Exact Mass434.23
IUPAC Name2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol
SMILESOc1c(C2CCC2)cc(Sc2cc(C3CCC3)c(O)c(C3CCC3)c2)cc1C1CCC1
InChIInChI=1S/C28H34O2S/c29-27-23(17-5-1-6-17)13-21(14-24(27)18-7-2-8-18)31-22-15-25(19-9-3-10-19)28(30)26(16-22)20-11-4-12-20/h13-20,29-30H,1-12H2
InChIKeyUUJFIWKJEQIHEH-UHFFFAOYSA-N
XLogP8.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.65
LogP ≤ 58.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol?
The IUPAC name of 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol (CID 172825443) is 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol.
What is the SMILES notation for 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol?
The canonical SMILES for 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol is Oc1c(C2CCC2)cc(Sc2cc(C3CCC3)c(O)c(C3CCC3)c2)cc1C1CCC1.
What is the InChIKey of 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol?
The InChIKey is UUJFIWKJEQIHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34O2S/c29-27-23(17-5-1-6-17)13-21(14-24(27)18-7-2-8-18)31-22-15-25(19-9-3-10-19)28(30)26(16-22)20-11-4-12-20/h13-20,29-30H,1-12H2.
What are the key properties of 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol?
2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol has a molecular weight of 434.65 g/mol, XLogP of 8.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(cyclobutyl)-4-[3,5-di(cyclobutyl)-4-hydroxyphenyl]sulfanylphenol is sourced from PubChem (CID 172825443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).