2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol

C20H27NOS — CID 58763815

IUPAC2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27NOS/c1-19(2,3)15-11-14(12-16(18(15)22)20(4,5)6)13-23-17-9-7-8-10-21-17/h7-12,22H,13H2,1-6H3
InChIKeyGZPJBMLCUFUKJQ-UHFFFAOYSA-N
MW329.51 g/mol
LogP5.67
Rot. Bonds3

About 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol

2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol (PubChem CID 58763815) has the molecular formula C20H27NOS and a molecular weight of 329.51 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol
PubChem CID58763815
Molecular FormulaC20H27NOS
Molecular Weight329.51 g/mol
Exact Mass329.18
IUPAC Name2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol
SMILESCC(C)(C)c1cc(CSc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C20H27NOS/c1-19(2,3)15-11-14(12-16(18(15)22)20(4,5)6)13-23-17-9-7-8-10-21-17/h7-12,22H,13H2,1-6H3
InChIKeyGZPJBMLCUFUKJQ-UHFFFAOYSA-N
XLogP5.67
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.51
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol?
The IUPAC name of 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol (CID 58763815) is 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol is CC(C)(C)c1cc(CSc2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol?
The InChIKey is GZPJBMLCUFUKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS/c1-19(2,3)15-11-14(12-16(18(15)22)20(4,5)6)13-23-17-9-7-8-10-21-17/h7-12,22H,13H2,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol?
2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol has a molecular weight of 329.51 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(pyridin-2-ylsulfanylmethyl)phenol is sourced from PubChem (CID 58763815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).