2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline

C16H11Cl3N2OS — CID 164627281

IUPAC2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
SMILESCOc1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H11Cl3N2OS/c1-22-10-6-8-11(9-7-10)23-15-14(16(17,18)19)20-12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyZUJIIIWYPDPXEL-UHFFFAOYSA-N
MW385.70 g/mol
LogP5.62
Rot. Bonds3

About 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline

2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline (PubChem CID 164627281) has the molecular formula C16H11Cl3N2OS and a molecular weight of 385.70 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline.

Molecular Properties

Compound Name2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
PubChem CID164627281
Molecular FormulaC16H11Cl3N2OS
Molecular Weight385.70 g/mol
Exact Mass383.97
IUPAC Name2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
SMILESCOc1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H11Cl3N2OS/c1-22-10-6-8-11(9-7-10)23-15-14(16(17,18)19)20-12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyZUJIIIWYPDPXEL-UHFFFAOYSA-N
XLogP5.62
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.70
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The IUPAC name of 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline (CID 164627281) is 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline.
What is the SMILES notation for 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The canonical SMILES for 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline is COc1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The InChIKey is ZUJIIIWYPDPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2OS/c1-22-10-6-8-11(9-7-10)23-15-14(16(17,18)19)20-12-4-2-3-5-13(12)21-15/h2-9H,1H3.
What are the key properties of 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline has a molecular weight of 385.70 g/mol, XLogP of 5.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxyphenyl)sulfanyl-3-(trichloromethyl)quinoxaline is sourced from PubChem (CID 164627281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).