4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol

C34H58N4OS2 — CID 87339267

IUPAC4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(N(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C34H58N4OS2/c1-10-12-14-16-18-20-22-40-31-35-30(36-32(37-31)41-23-21-19-17-15-13-11-2)38(9)26-24-27(33(3,4)5)29(39)28(25-26)34(6,7)8/h24-25,39H,10-23H2,1-9H3
InChIKeyMBRDORHYBPICAQ-UHFFFAOYSA-N
MW603.00 g/mol
LogP10.85
Rot. Bonds18

About 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol

4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol (PubChem CID 87339267) has the molecular formula C34H58N4OS2 and a molecular weight of 603.00 g/mol. Its IUPAC name is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol
PubChem CID87339267
Molecular FormulaC34H58N4OS2
Molecular Weight603.00 g/mol
Exact Mass602.41
IUPAC Name4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol
SMILESCCCCCCCCSc1nc(SCCCCCCCC)nc(N(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C34H58N4OS2/c1-10-12-14-16-18-20-22-40-31-35-30(36-32(37-31)41-23-21-19-17-15-13-11-2)38(9)26-24-27(33(3,4)5)29(39)28(25-26)34(6,7)8/h24-25,39H,10-23H2,1-9H3
InChIKeyMBRDORHYBPICAQ-UHFFFAOYSA-N
XLogP10.85
TPSA62.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.00
LogP ≤ 510.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol (CID 87339267) is 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol is CCCCCCCCSc1nc(SCCCCCCCC)nc(N(C)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol?
The InChIKey is MBRDORHYBPICAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N4OS2/c1-10-12-14-16-18-20-22-40-31-35-30(36-32(37-31)41-23-21-19-17-15-13-11-2)38(9)26-24-27(33(3,4)5)29(39)28(25-26)34(6,7)8/h24-25,39H,10-23H2,1-9H3.
What are the key properties of 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol?
4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol has a molecular weight of 603.00 g/mol, XLogP of 10.85, 18 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]-methylamino]-2,6-ditert-butylphenol is sourced from PubChem (CID 87339267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).