2-phenylsulfanyl-3-(trichloromethyl)quinoxaline

C15H9Cl3N2S — CID 164613939

IUPAC2-phenylsulfanyl-3-(trichloromethyl)quinoxaline
SMILESClC(Cl)(Cl)c1nc2ccccc2nc1Sc1ccccc1
InChIInChI=1S/C15H9Cl3N2S/c16-15(17,18)13-14(21-10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)19-13/h1-9H
InChIKeyPCPVZLNBLTUQAW-UHFFFAOYSA-N
MW355.68 g/mol
LogP5.61
Rot. Bonds2

About 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline

2-phenylsulfanyl-3-(trichloromethyl)quinoxaline (PubChem CID 164613939) has the molecular formula C15H9Cl3N2S and a molecular weight of 355.68 g/mol. Its IUPAC name is 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline.

Molecular Properties

Compound Name2-phenylsulfanyl-3-(trichloromethyl)quinoxaline
PubChem CID164613939
Molecular FormulaC15H9Cl3N2S
Molecular Weight355.68 g/mol
Exact Mass353.96
IUPAC Name2-phenylsulfanyl-3-(trichloromethyl)quinoxaline
SMILESClC(Cl)(Cl)c1nc2ccccc2nc1Sc1ccccc1
InChIInChI=1S/C15H9Cl3N2S/c16-15(17,18)13-14(21-10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)19-13/h1-9H
InChIKeyPCPVZLNBLTUQAW-UHFFFAOYSA-N
XLogP5.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.68
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-phenylsulfanyl-3-(trichloromethyl)quinoxaline?
The IUPAC name of 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline (CID 164613939) is 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline.
What is the SMILES notation for 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline?
The canonical SMILES for 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline is ClC(Cl)(Cl)c1nc2ccccc2nc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline?
The InChIKey is PCPVZLNBLTUQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2S/c16-15(17,18)13-14(21-10-6-2-1-3-7-10)20-12-9-5-4-8-11(12)19-13/h1-9H.
What are the key properties of 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline?
2-phenylsulfanyl-3-(trichloromethyl)quinoxaline has a molecular weight of 355.68 g/mol, XLogP of 5.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-3-(trichloromethyl)quinoxaline is sourced from PubChem (CID 164613939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).