4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol

C33H55N3O2S4 — CID 88736568

IUPAC4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol
SMILESCCCCCCCCSC(C)Sc1nc(Oc2ccc(O)c(C(C)(C)C)c2)nc(SC(C)SCCCCCCCC)n1
InChIInChI=1S/C33H55N3O2S4/c1-8-10-12-14-16-18-22-39-25(3)41-31-34-30(38-27-20-21-29(37)28(24-27)33(5,6)7)35-32(36-31)42-26(4)40-23-19-17-15-13-11-9-2/h20-21,24-26,37H,8-19,22-23H2,1-7H3
InChIKeyQSEDDFMCBFVMSN-UHFFFAOYSA-N
MW654.09 g/mol
LogP11.73
Rot. Bonds22

About 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol

4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol (PubChem CID 88736568) has the molecular formula C33H55N3O2S4 and a molecular weight of 654.09 g/mol. Its IUPAC name is 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol.

Molecular Properties

Compound Name4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol
PubChem CID88736568
Molecular FormulaC33H55N3O2S4
Molecular Weight654.09 g/mol
Exact Mass653.32
IUPAC Name4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol
SMILESCCCCCCCCSC(C)Sc1nc(Oc2ccc(O)c(C(C)(C)C)c2)nc(SC(C)SCCCCCCCC)n1
InChIInChI=1S/C33H55N3O2S4/c1-8-10-12-14-16-18-22-39-25(3)41-31-34-30(38-27-20-21-29(37)28(24-27)33(5,6)7)35-32(36-31)42-26(4)40-23-19-17-15-13-11-9-2/h20-21,24-26,37H,8-19,22-23H2,1-7H3
InChIKeyQSEDDFMCBFVMSN-UHFFFAOYSA-N
XLogP11.73
TPSA68.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.09
LogP ≤ 511.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol with MolForge

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Launch Full Analysis

Related Compounds

2-tert-butyl-4-tetradecoxyphenol
CID 19014137
2-tert-butyl-4-(3-tert-butyl-4-hydroxyphenoxy)phenol
CID 18178010
2-tert-butyl-4-(4-ethoxyphenoxy)phenol
CID 21466161
octadecyl 2-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 88541512
dodecyl 2-(3-tert-butyl-4-hydroxyphenoxy)acetate
CID 20717503
2-tert-butyl-4-tri(propan-2-yl)silyloxyphenol
CID 14974322
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-cyclohexylamino]-2-tert-butylphenol
CID 146459270
1,1-bis(5-tert-butyl-4-hydroxy-2-methylphenyl)-3-dodecylsulfanylbutan-2-one
CID 141239100
2-tert-butyl-4-pentylphenol
CID 19933254
4-(4-aminophenoxy)-2-tert-butylphenol
CID 59364702
N-[2-(3-tert-butyl-4-hydroxyphenoxy)ethyl]tetradecanamide
CID 57162261
2-tert-butyl-5-(3-dodecylsulfanylbutyl)-4-methylphenol
CID 175601474

Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol?
The IUPAC name of 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol (CID 88736568) is 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol.
What is the SMILES notation for 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol?
The canonical SMILES for 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol is CCCCCCCCSC(C)Sc1nc(Oc2ccc(O)c(C(C)(C)C)c2)nc(SC(C)SCCCCCCCC)n1.
What is the InChIKey of 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol?
The InChIKey is QSEDDFMCBFVMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H55N3O2S4/c1-8-10-12-14-16-18-22-39-25(3)41-31-34-30(38-27-20-21-29(37)28(24-27)33(5,6)7)35-32(36-31)42-26(4)40-23-19-17-15-13-11-9-2/h20-21,24-26,37H,8-19,22-23H2,1-7H3.
What are the key properties of 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol?
4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol has a molecular weight of 654.09 g/mol, XLogP of 11.73, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(1-octylsulfanylethylsulfanyl)-1,3,5-triazin-2-yl]oxy]-2-tert-butylphenol is sourced from PubChem (CID 88736568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).