2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol

C21H30N2OS — CID 14052810

IUPAC2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol
SMILESCCSc1ccc(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn1
InChIInChI=1S/C21H30N2OS/c1-8-25-18-10-9-14(13-22-18)23-15-11-16(20(2,3)4)19(24)17(12-15)21(5,6)7/h9-13,23-24H,8H2,1-7H3
InChIKeyGCGJMZYGRWRIME-UHFFFAOYSA-N
MW358.55 g/mol
LogP6.24
Rot. Bonds4

About 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol

2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol (PubChem CID 14052810) has the molecular formula C21H30N2OS and a molecular weight of 358.55 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol
PubChem CID14052810
Molecular FormulaC21H30N2OS
Molecular Weight358.55 g/mol
Exact Mass358.21
IUPAC Name2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol
SMILESCCSc1ccc(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn1
InChIInChI=1S/C21H30N2OS/c1-8-25-18-10-9-14(13-22-18)23-15-11-16(20(2,3)4)19(24)17(12-15)21(5,6)7/h9-13,23-24H,8H2,1-7H3
InChIKeyGCGJMZYGRWRIME-UHFFFAOYSA-N
XLogP6.24
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.55
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol (CID 14052810) is 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol is CCSc1ccc(Nc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cn1.
What is the InChIKey of 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol?
The InChIKey is GCGJMZYGRWRIME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2OS/c1-8-25-18-10-9-14(13-22-18)23-15-11-16(20(2,3)4)19(24)17(12-15)21(5,6)7/h9-13,23-24H,8H2,1-7H3.
What are the key properties of 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol?
2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol has a molecular weight of 358.55 g/mol, XLogP of 6.24, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[(6-ethylsulfanyl-3-pyridinyl)amino]phenol is sourced from PubChem (CID 14052810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).