2-(4-butylsulfanylphenyl)quinoxaline

C18H18N2S — CID 3040875

IUPAC2-(4-butylsulfanylphenyl)quinoxaline
SMILESCCCCSc1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C18H18N2S/c1-2-3-12-21-15-10-8-14(9-11-15)18-13-19-16-6-4-5-7-17(16)20-18/h4-11,13H,2-3,12H2,1H3
InChIKeyUGJAMIHTZHXHTA-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.19
Rot. Bonds5

About 2-(4-butylsulfanylphenyl)quinoxaline

2-(4-butylsulfanylphenyl)quinoxaline (PubChem CID 3040875) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-(4-butylsulfanylphenyl)quinoxaline.

Molecular Properties

Compound Name2-(4-butylsulfanylphenyl)quinoxaline
PubChem CID3040875
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-(4-butylsulfanylphenyl)quinoxaline
SMILESCCCCSc1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C18H18N2S/c1-2-3-12-21-15-10-8-14(9-11-15)18-13-19-16-6-4-5-7-17(16)20-18/h4-11,13H,2-3,12H2,1H3
InChIKeyUGJAMIHTZHXHTA-UHFFFAOYSA-N
XLogP5.19
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(4-butylsulfanylphenyl)quinoxaline 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 2-(4-butylsulfanylphenyl)quinoxaline?
The IUPAC name of 2-(4-butylsulfanylphenyl)quinoxaline (CID 3040875) is 2-(4-butylsulfanylphenyl)quinoxaline.
What is the SMILES notation for 2-(4-butylsulfanylphenyl)quinoxaline?
The canonical SMILES for 2-(4-butylsulfanylphenyl)quinoxaline is CCCCSc1ccc(-c2cnc3ccccc3n2)cc1.
What is the InChIKey of 2-(4-butylsulfanylphenyl)quinoxaline?
The InChIKey is UGJAMIHTZHXHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-2-3-12-21-15-10-8-14(9-11-15)18-13-19-16-6-4-5-7-17(16)20-18/h4-11,13H,2-3,12H2,1H3.
What are the key properties of 2-(4-butylsulfanylphenyl)quinoxaline?
2-(4-butylsulfanylphenyl)quinoxaline has a molecular weight of 294.42 g/mol, XLogP of 5.19, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butylsulfanylphenyl)quinoxaline is sourced from PubChem (CID 3040875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).