5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline

C9H12N2O2S — CID 82007917

IUPAC5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline
SMILESCS(=O)(=O)c1cccc2c1NCCN2
InChIInChI=1S/C9H12N2O2S/c1-14(12,13)8-4-2-3-7-9(8)11-6-5-10-7/h2-4,10-11H,5-6H2,1H3
InChIKeyWWCSZBUQBZBANC-UHFFFAOYSA-N
MW212.27 g/mol
LogP0.93
Rot. Bonds1

About 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline

5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline (PubChem CID 82007917) has the molecular formula C9H12N2O2S and a molecular weight of 212.27 g/mol. Its IUPAC name is 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline.

Molecular Properties

Compound Name5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline
PubChem CID82007917
Molecular FormulaC9H12N2O2S
Molecular Weight212.27 g/mol
Exact Mass212.06
IUPAC Name5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline
SMILESCS(=O)(=O)c1cccc2c1NCCN2
InChIInChI=1S/C9H12N2O2S/c1-14(12,13)8-4-2-3-7-9(8)11-6-5-10-7/h2-4,10-11H,5-6H2,1H3
InChIKeyWWCSZBUQBZBANC-UHFFFAOYSA-N
XLogP0.93
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.27
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline?
The IUPAC name of 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline (CID 82007917) is 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline.
What is the SMILES notation for 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline?
The canonical SMILES for 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline is CS(=O)(=O)c1cccc2c1NCCN2.
What is the InChIKey of 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline?
The InChIKey is WWCSZBUQBZBANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S/c1-14(12,13)8-4-2-3-7-9(8)11-6-5-10-7/h2-4,10-11H,5-6H2,1H3.
What are the key properties of 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline?
5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline has a molecular weight of 212.27 g/mol, XLogP of 0.93, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylsulfonyl-1,2,3,4-tetrahydroquinoxaline is sourced from PubChem (CID 82007917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).