2-(2-butoxyethylsulfanyl)-3-methylquinoxaline

C15H20N2OS — CID 78903424

IUPAC2-(2-butoxyethylsulfanyl)-3-methylquinoxaline
SMILESCCCCOCCSc1nc2ccccc2nc1C
InChIInChI=1S/C15H20N2OS/c1-3-4-9-18-10-11-19-15-12(2)16-13-7-5-6-8-14(13)17-15/h5-8H,3-4,9-11H2,1-2H3
InChIKeyJPVRFDDWCYGOSE-UHFFFAOYSA-N
MW276.40 g/mol
LogP3.85
Rot. Bonds7

About 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline

2-(2-butoxyethylsulfanyl)-3-methylquinoxaline (PubChem CID 78903424) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline.

Molecular Properties

Compound Name2-(2-butoxyethylsulfanyl)-3-methylquinoxaline
PubChem CID78903424
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name2-(2-butoxyethylsulfanyl)-3-methylquinoxaline
SMILESCCCCOCCSc1nc2ccccc2nc1C
InChIInChI=1S/C15H20N2OS/c1-3-4-9-18-10-11-19-15-12(2)16-13-7-5-6-8-14(13)17-15/h5-8H,3-4,9-11H2,1-2H3
InChIKeyJPVRFDDWCYGOSE-UHFFFAOYSA-N
XLogP3.85
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline?
The IUPAC name of 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline (CID 78903424) is 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline.
What is the SMILES notation for 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline?
The canonical SMILES for 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline is CCCCOCCSc1nc2ccccc2nc1C.
What is the InChIKey of 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline?
The InChIKey is JPVRFDDWCYGOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-3-4-9-18-10-11-19-15-12(2)16-13-7-5-6-8-14(13)17-15/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline?
2-(2-butoxyethylsulfanyl)-3-methylquinoxaline has a molecular weight of 276.40 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butoxyethylsulfanyl)-3-methylquinoxaline is sourced from PubChem (CID 78903424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).