1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone

C18H16N2OS — CID 4136223

IUPAC1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2cnc3ccccc3n2)cc1C
InChIInChI=1S/C18H16N2OS/c1-12-7-8-14(9-13(12)2)17(21)11-22-18-10-19-15-5-3-4-6-16(15)20-18/h3-10H,11H2,1-2H3
InChIKeyQHLCOFDQBKQDCU-UHFFFAOYSA-N
MW308.41 g/mol
LogP4.22
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone

1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone (PubChem CID 4136223) has the molecular formula C18H16N2OS and a molecular weight of 308.41 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone
PubChem CID4136223
Molecular FormulaC18H16N2OS
Molecular Weight308.41 g/mol
Exact Mass308.10
IUPAC Name1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone
SMILESCc1ccc(C(=O)CSc2cnc3ccccc3n2)cc1C
InChIInChI=1S/C18H16N2OS/c1-12-7-8-14(9-13(12)2)17(21)11-22-18-10-19-15-5-3-4-6-16(15)20-18/h3-10H,11H2,1-2H3
InChIKeyQHLCOFDQBKQDCU-UHFFFAOYSA-N
XLogP4.22
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.41
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone?
The IUPAC name of 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone (CID 4136223) is 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone?
The canonical SMILES for 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone is Cc1ccc(C(=O)CSc2cnc3ccccc3n2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone?
The InChIKey is QHLCOFDQBKQDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2OS/c1-12-7-8-14(9-13(12)2)17(21)11-22-18-10-19-15-5-3-4-6-16(15)20-18/h3-10H,11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone?
1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone has a molecular weight of 308.41 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-2-quinoxalin-2-ylsulfanylethanone is sourced from PubChem (CID 4136223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).