2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline

C19H20N2S — CID 3040876

IUPAC2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline
SMILESCC(C)CCSc1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C19H20N2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)19-13-20-17-5-3-4-6-18(17)21-19/h3-10,13-14H,11-12H2,1-2H3
InChIKeyXXLSSFGQENJRJJ-UHFFFAOYSA-N
MW308.45 g/mol
LogP5.43
Rot. Bonds5

About 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline

2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline (PubChem CID 3040876) has the molecular formula C19H20N2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline.

Molecular Properties

Compound Name2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline
PubChem CID3040876
Molecular FormulaC19H20N2S
Molecular Weight308.45 g/mol
Exact Mass308.13
IUPAC Name2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline
SMILESCC(C)CCSc1ccc(-c2cnc3ccccc3n2)cc1
InChIInChI=1S/C19H20N2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)19-13-20-17-5-3-4-6-18(17)21-19/h3-10,13-14H,11-12H2,1-2H3
InChIKeyXXLSSFGQENJRJJ-UHFFFAOYSA-N
XLogP5.43
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.45
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline?
The IUPAC name of 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline (CID 3040876) is 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline.
What is the SMILES notation for 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline?
The canonical SMILES for 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline is CC(C)CCSc1ccc(-c2cnc3ccccc3n2)cc1.
What is the InChIKey of 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline?
The InChIKey is XXLSSFGQENJRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2S/c1-14(2)11-12-22-16-9-7-15(8-10-16)19-13-20-17-5-3-4-6-18(17)21-19/h3-10,13-14H,11-12H2,1-2H3.
What are the key properties of 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline?
2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline has a molecular weight of 308.45 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methylbutylsulfanyl)phenyl]quinoxaline is sourced from PubChem (CID 3040876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).