2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol

C18H25N3OS — CID 142647052

IUPAC2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSc2ncncn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3OS/c1-17(2,3)13-7-12(8-14(15(13)22)18(4,5)6)9-23-16-20-10-19-11-21-16/h7-8,10-11,22H,9H2,1-6H3
InChIKeyAOKQNXUXYDWEJW-UHFFFAOYSA-N
MW331.49 g/mol
LogP4.46
Rot. Bonds3

About 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol

2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol (PubChem CID 142647052) has the molecular formula C18H25N3OS and a molecular weight of 331.49 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol
PubChem CID142647052
Molecular FormulaC18H25N3OS
Molecular Weight331.49 g/mol
Exact Mass331.17
IUPAC Name2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSc2ncncn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H25N3OS/c1-17(2,3)13-7-12(8-14(15(13)22)18(4,5)6)9-23-16-20-10-19-11-21-16/h7-8,10-11,22H,9H2,1-6H3
InChIKeyAOKQNXUXYDWEJW-UHFFFAOYSA-N
XLogP4.46
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol (CID 142647052) is 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol is CC(C)(C)c1cc(CSc2ncncn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol?
The InChIKey is AOKQNXUXYDWEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3OS/c1-17(2,3)13-7-12(8-14(15(13)22)18(4,5)6)9-23-16-20-10-19-11-21-16/h7-8,10-11,22H,9H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol?
2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol has a molecular weight of 331.49 g/mol, XLogP of 4.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(1,3,5-triazin-2-ylsulfanylmethyl)phenol is sourced from PubChem (CID 142647052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).