4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol

C16H17BrN2OS — CID 135888981

IUPAC4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/CCSCCc1ccccn1
InChIInChI=1S/C16H17BrN2OS/c17-14-4-5-16(20)13(11-14)12-18-8-10-21-9-6-15-3-1-2-7-19-15/h1-5,7,11-12,20H,6,8-10H2/b18-12+
InChIKeyWDLMCWWYXKDLTD-LDADJPATSA-N
MW365.30 g/mol
LogP3.94
Rot. Bonds7

About 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol

4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol (PubChem CID 135888981) has the molecular formula C16H17BrN2OS and a molecular weight of 365.30 g/mol. Its IUPAC name is 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol
PubChem CID135888981
Molecular FormulaC16H17BrN2OS
Molecular Weight365.30 g/mol
Exact Mass364.02
IUPAC Name4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol
SMILESOc1ccc(Br)cc1/C=N/CCSCCc1ccccn1
InChIInChI=1S/C16H17BrN2OS/c17-14-4-5-16(20)13(11-14)12-18-8-10-21-9-6-15-3-1-2-7-19-15/h1-5,7,11-12,20H,6,8-10H2/b18-12+
InChIKeyWDLMCWWYXKDLTD-LDADJPATSA-N
XLogP3.94
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol?
The IUPAC name of 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol (CID 135888981) is 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol.
What is the SMILES notation for 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol?
The canonical SMILES for 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol is Oc1ccc(Br)cc1/C=N/CCSCCc1ccccn1.
What is the InChIKey of 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol?
The InChIKey is WDLMCWWYXKDLTD-LDADJPATSA-N. The full InChI is InChI=1S/C16H17BrN2OS/c17-14-4-5-16(20)13(11-14)12-18-8-10-21-9-6-15-3-1-2-7-19-15/h1-5,7,11-12,20H,6,8-10H2/b18-12+.
What are the key properties of 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol?
4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol has a molecular weight of 365.30 g/mol, XLogP of 3.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[2-(2-pyridin-2-ylethylsulfanyl)ethyliminomethyl]phenol is sourced from PubChem (CID 135888981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).