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

C33H56N4OS2 — CID 57263592

IUPAC2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol
SMILESCCCCCCCCSc1nc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc(SCCCCCCCC)n1
InChIInChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-27-24-25(32(3,4)5)23-26(28(27)38)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
InChIKeyPIYZJSNDWZROSK-UHFFFAOYSA-N
MW588.97 g/mol
LogP10.82
Rot. Bonds18

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

2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol (PubChem CID 57263592) has the molecular formula C33H56N4OS2 and a molecular weight of 588.97 g/mol. Its IUPAC name is 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol.

Molecular Properties

Compound Name2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol
PubChem CID57263592
Molecular FormulaC33H56N4OS2
Molecular Weight588.97 g/mol
Exact Mass588.39
IUPAC Name2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol
SMILESCCCCCCCCSc1nc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc(SCCCCCCCC)n1
InChIInChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-27-24-25(32(3,4)5)23-26(28(27)38)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37)
InChIKeyPIYZJSNDWZROSK-UHFFFAOYSA-N
XLogP10.82
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.97
LogP ≤ 510.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol?
The IUPAC name of 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol (CID 57263592) is 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol.
What is the SMILES notation for 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol?
The canonical SMILES for 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol is CCCCCCCCSc1nc(Nc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc(SCCCCCCCC)n1.
What is the InChIKey of 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol?
The InChIKey is PIYZJSNDWZROSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N4OS2/c1-9-11-13-15-17-19-21-39-30-35-29(36-31(37-30)40-22-20-18-16-14-12-10-2)34-27-24-25(32(3,4)5)23-26(28(27)38)33(6,7)8/h23-24,38H,9-22H2,1-8H3,(H,34,35,36,37).
What are the key properties of 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol?
2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol has a molecular weight of 588.97 g/mol, XLogP of 10.82, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(octylsulfanyl)-1,3,5-triazin-2-yl]amino]-4,6-ditert-butylphenol is sourced from PubChem (CID 57263592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).