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

C16H11Cl3N2S — CID 164608982

IUPAC2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
SMILESCc1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H11Cl3N2S/c1-10-6-8-11(9-7-10)22-15-14(16(17,18)19)20-12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyXVVIBLJCNJMIQD-UHFFFAOYSA-N
MW369.70 g/mol
LogP5.92
Rot. Bonds2

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

2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline (PubChem CID 164608982) has the molecular formula C16H11Cl3N2S and a molecular weight of 369.70 g/mol. Its IUPAC name is 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline.

Molecular Properties

Compound Name2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
PubChem CID164608982
Molecular FormulaC16H11Cl3N2S
Molecular Weight369.70 g/mol
Exact Mass367.97
IUPAC Name2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline
SMILESCc1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1
InChIInChI=1S/C16H11Cl3N2S/c1-10-6-8-11(9-7-10)22-15-14(16(17,18)19)20-12-4-2-3-5-13(12)21-15/h2-9H,1H3
InChIKeyXVVIBLJCNJMIQD-UHFFFAOYSA-N
XLogP5.92
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.70
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-Methylphenyl)sulfanyl]quinoxaline
CID 3393241
2-Phenyl-3-(trichloromethyl)quinoxaline
CID 90681055
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-(Trichloromethyl)-3-[4-(trifluoromethyl)phenyl]sulfanylquinoxaline
CID 164616464
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-(4-Nitrophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164620705
2-(2-Fluorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164621242
2-(3-Fluorophenyl)sulfanyl-3-(trichloromethyl)quinoxaline
CID 164626207

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The IUPAC name of 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline (CID 164608982) is 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline.
What is the SMILES notation for 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The canonical SMILES for 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline is Cc1ccc(Sc2nc3ccccc3nc2C(Cl)(Cl)Cl)cc1.
What is the InChIKey of 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
The InChIKey is XVVIBLJCNJMIQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl3N2S/c1-10-6-8-11(9-7-10)22-15-14(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-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline?
2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline has a molecular weight of 369.70 g/mol, XLogP of 5.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)sulfanyl-3-(trichloromethyl)quinoxaline is sourced from PubChem (CID 164608982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).