2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol

C19H25NOS — CID 54331986

IUPAC2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol
SMILESCC(C)(C)c1cc(Sc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25NOS/c1-18(2,3)14-11-13(22-16-9-7-8-10-20-16)12-15(17(14)21)19(4,5)6/h7-12,21H,1-6H3
InChIKeyBBHMRXWVBLTVFV-UHFFFAOYSA-N
MW315.48 g/mol
LogP5.53
Rot. Bonds2

About 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol

2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol (PubChem CID 54331986) has the molecular formula C19H25NOS and a molecular weight of 315.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol
PubChem CID54331986
Molecular FormulaC19H25NOS
Molecular Weight315.48 g/mol
Exact Mass315.17
IUPAC Name2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol
SMILESCC(C)(C)c1cc(Sc2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C19H25NOS/c1-18(2,3)14-11-13(22-16-9-7-8-10-20-16)12-15(17(14)21)19(4,5)6/h7-12,21H,1-6H3
InChIKeyBBHMRXWVBLTVFV-UHFFFAOYSA-N
XLogP5.53
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.48
LogP ≤ 55.53
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-ylsulfanylphenol?
The IUPAC name of 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol (CID 54331986) is 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol.
What is the SMILES notation for 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol?
The canonical SMILES for 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol is CC(C)(C)c1cc(Sc2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol?
The InChIKey is BBHMRXWVBLTVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NOS/c1-18(2,3)14-11-13(22-16-9-7-8-10-20-16)12-15(17(14)21)19(4,5)6/h7-12,21H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol?
2,6-ditert-butyl-4-pyridin-2-ylsulfanylphenol has a molecular weight of 315.48 g/mol, XLogP of 5.53, 2 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-ylsulfanylphenol is sourced from PubChem (CID 54331986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).