2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol

C46H78O2S — CID 159795419

IUPAC2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol
SMILESCCCCCCCCCCCCCCC(CS)(c1cc(CCCC)c(O)c(CCCC)c1C)c1cc(CCCC)c(O)c(CCCC)c1C
InChIInChI=1S/C46H78O2S/c1-8-13-18-19-20-21-22-23-24-25-26-27-32-46(35-49,42-33-38(28-14-9-2)44(47)40(36(42)6)30-16-11-4)43-34-39(29-15-10-3)45(48)41(37(43)7)31-17-12-5/h33-34,47-49H,8-32,35H2,1-7H3
InChIKeyNJCISTFHOQZCEX-UHFFFAOYSA-N
MW695.19 g/mol
LogP14.39
Rot. Bonds28

About 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol

2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol (PubChem CID 159795419) has the molecular formula C46H78O2S and a molecular weight of 695.19 g/mol. Its IUPAC name is 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol.

Molecular Properties

Compound Name2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol
PubChem CID159795419
Molecular FormulaC46H78O2S
Molecular Weight695.19 g/mol
Exact Mass694.57
IUPAC Name2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol
SMILESCCCCCCCCCCCCCCC(CS)(c1cc(CCCC)c(O)c(CCCC)c1C)c1cc(CCCC)c(O)c(CCCC)c1C
InChIInChI=1S/C46H78O2S/c1-8-13-18-19-20-21-22-23-24-25-26-27-32-46(35-49,42-33-38(28-14-9-2)44(47)40(36(42)6)30-16-11-4)43-34-39(29-15-10-3)45(48)41(37(43)7)31-17-12-5/h33-34,47-49H,8-32,35H2,1-7H3
InChIKeyNJCISTFHOQZCEX-UHFFFAOYSA-N
XLogP14.39
TPSA40.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds28
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.19
LogP ≤ 514.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-3-methyl-2,4-dioctylphenol
CID 139902763
2,6-didodecyl-4-nonyl-3-(sulfanylmethyl)phenol
CID 151617325
2-tert-butyl-4-[2-(5-tert-butyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-5-methylphenol
CID 22643732
2,3,5-triheptylbenzene-1,4-diol
CID 139946372
2,4,6-tributyl-3-sulfanylphenol
CID 123276718
2,3,5-tri(nonyl)benzene-1,4-diol
CID 139946381
2-ethyl-4-methyl-6-octylbenzene-1,3-diol
CID 154087783
5-decyl-2-methyl-3-(3-methylbut-3-enyl)benzene-1,4-diol
CID 141154248
4-butyl-2,6-didodecylphenol
CID 66619638
4-butyl-3,6-dimethylbenzene-1,2-diol
CID 87874831
4-butyl-2,3,6-trimethylphenol
CID 91610949
2,6-di(undecyl)benzene-1,4-diol
CID 139946395

Frequently Asked Questions

What is the IUPAC name of 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol?
The IUPAC name of 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol (CID 159795419) is 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol.
What is the SMILES notation for 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol?
The canonical SMILES for 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol is CCCCCCCCCCCCCCC(CS)(c1cc(CCCC)c(O)c(CCCC)c1C)c1cc(CCCC)c(O)c(CCCC)c1C.
What is the InChIKey of 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol?
The InChIKey is NJCISTFHOQZCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O2S/c1-8-13-18-19-20-21-22-23-24-25-26-27-32-46(35-49,42-33-38(28-14-9-2)44(47)40(36(42)6)30-16-11-4)43-34-39(29-15-10-3)45(48)41(37(43)7)31-17-12-5/h33-34,47-49H,8-32,35H2,1-7H3.
What are the key properties of 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol?
2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol has a molecular weight of 695.19 g/mol, XLogP of 14.39, 28 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibutyl-4-[2-(3,5-dibutyl-4-hydroxy-2-methylphenyl)-1-sulfanylhexadecan-2-yl]-3-methylphenol is sourced from PubChem (CID 159795419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).