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

C31H48O2S2 — CID 22365721

IUPAC2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
SMILESCC(C)(Sc1ccc(C(C)(C)C)c(O)c1C(C)(C)C)Sc1ccc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C31H48O2S2/c1-27(2,3)19-15-17-21(23(25(19)32)29(7,8)9)34-31(13,14)35-22-18-16-20(28(4,5)6)26(33)24(22)30(10,11)12/h15-18,32-33H,1-14H3
InChIKeyFTDFCUPOEHGAFT-UHFFFAOYSA-N
MW516.86 g/mol
LogP9.91
Rot. Bonds4

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

2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol (PubChem CID 22365721) has the molecular formula C31H48O2S2 and a molecular weight of 516.86 g/mol. Its IUPAC name is 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
PubChem CID22365721
Molecular FormulaC31H48O2S2
Molecular Weight516.86 g/mol
Exact Mass516.31
IUPAC Name2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol
SMILESCC(C)(Sc1ccc(C(C)(C)C)c(O)c1C(C)(C)C)Sc1ccc(C(C)(C)C)c(O)c1C(C)(C)C
InChIInChI=1S/C31H48O2S2/c1-27(2,3)19-15-17-21(23(25(19)32)29(7,8)9)34-31(13,14)35-22-18-16-20(28(4,5)6)26(33)24(22)30(10,11)12/h15-18,32-33H,1-14H3
InChIKeyFTDFCUPOEHGAFT-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

2,6-ditert-butyl-3-[(2,4-ditert-butyl-3-hydroxyphenyl)disulfanyl]-4-propan-2-ylphenol
CID 22247331
2,6-ditert-butyl-3-[4-(2,4-ditert-butyl-3-hydroxyphenyl)butyl]phenol
CID 141434807
2,4-ditert-butyl-3-hydroxybenzenecarbothioamide
CID 87957925
CID 100959876
CID 100959876
2,3-ditert-butyl-6-sulfanylphenol
CID 19391852
N-tert-butyl-1-(2,4-ditert-butyl-3-hydroxyphenyl)methanimine oxide
CID 6294788
1-(2,4-ditert-butyl-3-hydroxyphenyl)hex-2-yn-1-one
CID 140995854
2,3-ditert-butyl-6-(chloromethyl)phenol
CID 141290648
2,6-ditert-butylphenol;hydrazine;hydrate
CID 174824895
2-[2-(2-hydroxy-5-methylphenyl)sulfanylpropan-2-ylsulfanyl]-4-methylphenol
CID 5099768
3,6-ditert-butyl-2-phenylphenol
CID 88520586
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-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
The IUPAC name of 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol (CID 22365721) is 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol is CC(C)(Sc1ccc(C(C)(C)C)c(O)c1C(C)(C)C)Sc1ccc(C(C)(C)C)c(O)c1C(C)(C)C.
What is the InChIKey of 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
The InChIKey is FTDFCUPOEHGAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O2S2/c1-27(2,3)19-15-17-21(23(25(19)32)29(7,8)9)34-31(13,14)35-22-18-16-20(28(4,5)6)26(33)24(22)30(10,11)12/h15-18,32-33H,1-14H3.
What are the key properties of 2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol?
2,6-ditert-butyl-3-[2-(2,4-ditert-butyl-3-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-3-[2-(2,4-ditert-butyl-3-hydroxyphenyl)sulfanylpropan-2-ylsulfanyl]phenol is sourced from PubChem (CID 22365721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).