2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol

C31H48O2S2 — CID 22247331

IUPAC2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1SSc1ccc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C31H48O2S2/c1-18(2)19-17-21(29(6,7)8)26(33)24(31(12,13)14)27(19)35-34-22-16-15-20(28(3,4)5)25(32)23(22)30(9,10)11/h15-18,32-33H,1-14H3
InChIKeyWSLBNLFCWWLNAW-UHFFFAOYSA-N
MW516.86 g/mol
LogP10.21
Rot. Bonds4

About 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol

2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol (PubChem CID 22247331) has the molecular formula C31H48O2S2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol
PubChem CID22247331
Molecular FormulaC31H48O2S2
Molecular Weight516.86 g/mol
Exact Mass516.31
IUPAC Name2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol
SMILESCC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1SSc1ccc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C31H48O2S2/c1-18(2)19-17-21(29(6,7)8)26(33)24(31(12,13)14)27(19)35-34-22-16-15-20(28(3,4)5)25(32)23(22)30(9,10)11/h15-18,32-33H,1-14H3
InChIKeyWSLBNLFCWWLNAW-UHFFFAOYSA-N
XLogP10.21
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 ≤ 510.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
CID 22365721
bis(2,4-ditert-butyl-6-propan-2-ylphenol);hydrazine
CID 174939437
2,4-ditert-butyl-3-hydroxybenzenecarbothioamide
CID 87957925
4-butan-2-yl-2,6-ditert-butyl-3-phenylphenol
CID 172822777
2-tert-butyl-4-(dimethylamino)-6-propan-2-ylphenol
CID 130231528
1,2-ditert-butyl-3-hydroperoxy-4-propan-2-ylbenzene
CID 22447154
2-tert-butyl-5-methyl-4-propan-2-ylphenol
CID 14266735
2-tert-butyl-3-methyl-6-propan-2-ylphenol
CID 23086797
2,6-ditert-butyl-3-[4-(2,4-ditert-butyl-3-hydroxyphenyl)butyl]phenol
CID 141434807
2,6-ditert-butyl-4-[[4-hydroxy-3,5-di(propan-2-yl)phenyl]sulfanylmethyl]phenol
CID 154105521
[1-(2,4-ditert-butyl-3-hydroxyphenyl)-2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-sulfanylethyl] propanoate
CID 175460606
2-tert-butyl-4-[(3-tert-butyl-4-hydroxy-2-methylphenyl)disulfanyl]-3-methylphenol
CID 54108299

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol?
The IUPAC name of 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol (CID 22247331) is 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol.
What is the SMILES notation for 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol?
The canonical SMILES for 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol is CC(C)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1SSc1ccc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol?
The InChIKey is WSLBNLFCWWLNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2S2/c1-18(2)19-17-21(29(6,7)8)26(33)24(31(12,13)14)27(19)35-34-22-16-15-20(28(3,4)5)25(32)23(22)30(9,10)11/h15-18,32-33H,1-14H3.
What are the key properties of 2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol?
2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol has a molecular weight of 516.86 g/mol, XLogP of 10.21, 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-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol is sourced from PubChem (CID 22247331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).