2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol

C31H48O2S2 — CID 4912

💊View drug profile → probucol
IUPAC2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
SMILESCC(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)C)c1
InChIInChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChIKeyFYPMFJGVHOHGLL-UHFFFAOYSA-N
MW516.86 g/mol
LogP9.91
Rot. Bonds4

About 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol

2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol (PubChem CID 4912) has the molecular formula C31H48O2S2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
PubChem CID4912
Molecular FormulaC31H48O2S2
Molecular Weight516.86 g/mol
Exact Mass516.31
IUPAC Name2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
SMILESCC(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)C)c1
InChIInChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3
InChIKeyFYPMFJGVHOHGLL-UHFFFAOYSA-N
XLogP9.91
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.86
LogP ≤ 59.91
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

Santonox
CID 7308
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
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
2-(4-Fluorophenyl)-4-(4-fluorophenyl)sulfanyl-6-propan-2-ylphenol
CID 14663981
2-Tert-butyl-4-(3-tert-butyl-4-hydroxyphenyl)sulfanylphenol
CID 630255
Mdl 29311
CID 131127

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol (CID 4912) is 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol is CC(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)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
The InChIKey is FYPMFJGVHOHGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2S2/c1-27(2,3)21-15-19(16-22(25(21)32)28(4,5)6)34-31(13,14)35-20-17-23(29(7,8)9)26(33)24(18-20)30(10,11)12/h15-18,32-33H,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol has a molecular weight of 516.86 g/mol, XLogP of 9.91, 4 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-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol is sourced from PubChem (CID 4912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).