2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol

C20H20N2OS — CID 122182770

IUPAC2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol
SMILESCCSc1ccc(-c2ccc(NCc3ccccc3O)cn2)cc1
InChIInChI=1S/C20H20N2OS/c1-2-24-18-10-7-15(8-11-18)19-12-9-17(14-22-19)21-13-16-5-3-4-6-20(16)23/h3-12,14,21,23H,2,13H2,1H3
InChIKeyZTYQEMPCJDPNMI-UHFFFAOYSA-N
MW336.46 g/mol
LogP5.18
Rot. Bonds6

About 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol

2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol (PubChem CID 122182770) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol.

Molecular Properties

Compound Name2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol
PubChem CID122182770
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC Name2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol
SMILESCCSc1ccc(-c2ccc(NCc3ccccc3O)cn2)cc1
InChIInChI=1S/C20H20N2OS/c1-2-24-18-10-7-15(8-11-18)19-12-9-17(14-22-19)21-13-16-5-3-4-6-20(16)23/h3-12,14,21,23H,2,13H2,1H3
InChIKeyZTYQEMPCJDPNMI-UHFFFAOYSA-N
XLogP5.18
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.46
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol?
The IUPAC name of 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol (CID 122182770) is 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol.
What is the SMILES notation for 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol?
The canonical SMILES for 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol is CCSc1ccc(-c2ccc(NCc3ccccc3O)cn2)cc1.
What is the InChIKey of 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol?
The InChIKey is ZTYQEMPCJDPNMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-2-24-18-10-7-15(8-11-18)19-12-9-17(14-22-19)21-13-16-5-3-4-6-20(16)23/h3-12,14,21,23H,2,13H2,1H3.
What are the key properties of 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol?
2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol has a molecular weight of 336.46 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[6-(4-ethylsulfanylphenyl)-3-pyridinyl]amino]methyl]phenol is sourced from PubChem (CID 122182770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).