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

C15H8Cl3N3O2S — CID 164620705

IUPAC2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H8Cl3N3O2S/c16-15(17,18)13-14(20-12-4-2-1-3-11(12)19-13)24-10-7-5-9(6-8-10)21(22)23/h1-8H
InChIKeyUJCYKRUNFBOXAC-UHFFFAOYSA-N
MW400.67 g/mol
LogP5.52
Rot. Bonds3

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

2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline (PubChem CID 164620705) has the molecular formula C15H8Cl3N3O2S and a molecular weight of 400.67 g/mol. Its IUPAC name is 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline.

Molecular Properties

Compound Name2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
PubChem CID164620705
Molecular FormulaC15H8Cl3N3O2S
Molecular Weight400.67 g/mol
Exact Mass398.94
IUPAC Name2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
SMILESO=[N+]([O-])c1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C15H8Cl3N3O2S/c16-15(17,18)13-14(20-12-4-2-1-3-11(12)19-13)24-10-7-5-9(6-8-10)21(22)23/h1-8H
InChIKeyUJCYKRUNFBOXAC-UHFFFAOYSA-N
XLogP5.52
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.67
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-Chlorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 134131845
2-Phenylsulfanyl-3-(trichloromethyl)quinoxaline
CID 164613939
2-(4-Bromophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164615318
2-(3-Chlorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164616548
2-(4-Fluorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164618532
2-(2-Chlorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164618672
2-(2-Fluorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164621242
2-(3-Fluorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164626207
2-Methyl-3-phenylsulfanylquinoxaline
CID 899293
2-(4-Methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164608982
2,3-Bis[(4-nitrophenyl)sulfanyl]quinoxaline
CID 178297544
4-(3-Chloroquinoxalin-2-yl)sulfanylaniline
CID 178298083

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The IUPAC name of 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline (CID 164620705) is 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline.
What is the SMILES notation for 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The canonical SMILES for 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline is O=[N+]([O-])c1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The InChIKey is UJCYKRUNFBOXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl3N3O2S/c16-15(17,18)13-14(20-12-4-2-1-3-11(12)19-13)24-10-7-5-9(6-8-10)21(22)23/h1-8H.
What are the key properties of 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline has a molecular weight of 400.67 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline is sourced from PubChem (CID 164620705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).