3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline

C20H16N2S — CID 70163910

IUPAC3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline
SMILESCc1ccc(C)c(Sc2cnc3cc4ccccc4cc3n2)c1
InChIInChI=1S/C20H16N2S/c1-13-7-8-14(2)19(9-13)23-20-12-21-17-10-15-5-3-4-6-16(15)11-18(17)22-20/h3-12H,1-2H3
InChIKeyMGNRSTJHHCTRRU-UHFFFAOYSA-N
MW316.43 g/mol
LogP5.55
Rot. Bonds2

About 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline

3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline (PubChem CID 70163910) has the molecular formula C20H16N2S and a molecular weight of 316.43 g/mol. Its IUPAC name is 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline.

Molecular Properties

Compound Name3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline
PubChem CID70163910
Molecular FormulaC20H16N2S
Molecular Weight316.43 g/mol
Exact Mass316.10
IUPAC Name3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline
SMILESCc1ccc(C)c(Sc2cnc3cc4ccccc4cc3n2)c1
InChIInChI=1S/C20H16N2S/c1-13-7-8-14(2)19(9-13)23-20-12-21-17-10-15-5-3-4-6-16(15)11-18(17)22-20/h3-12H,1-2H3
InChIKeyMGNRSTJHHCTRRU-UHFFFAOYSA-N
XLogP5.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline?
The IUPAC name of 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline (CID 70163910) is 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline.
What is the SMILES notation for 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline?
The canonical SMILES for 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline is Cc1ccc(C)c(Sc2cnc3cc4ccccc4cc3n2)c1.
What is the InChIKey of 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline?
The InChIKey is MGNRSTJHHCTRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2S/c1-13-7-8-14(2)19(9-13)23-20-12-21-17-10-15-5-3-4-6-16(15)11-18(17)22-20/h3-12H,1-2H3.
What are the key properties of 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline?
3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline has a molecular weight of 316.43 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethylphenyl)sulfanylbenzo[g]quinoxaline is sourced from PubChem (CID 70163910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).