5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one

C12H9NO2S — CID 89343436

IUPAC5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one
SMILESCc1cccc2c(N)cc3sc(=O)oc3c12
InChIInChI=1S/C12H9NO2S/c1-6-3-2-4-7-8(13)5-9-11(10(6)7)15-12(14)16-9/h2-5H,13H2,1H3
InChIKeyAUDWNKUHWVXWEG-UHFFFAOYSA-N
MW231.28 g/mol
LogP2.90
Rot. Bonds

About 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one

5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one (PubChem CID 89343436) has the molecular formula C12H9NO2S and a molecular weight of 231.28 g/mol. Its IUPAC name is 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one
PubChem CID89343436
Molecular FormulaC12H9NO2S
Molecular Weight231.28 g/mol
Exact Mass231.04
IUPAC Name5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one
SMILESCc1cccc2c(N)cc3sc(=O)oc3c12
InChIInChI=1S/C12H9NO2S/c1-6-3-2-4-7-8(13)5-9-11(10(6)7)15-12(14)16-9/h2-5H,13H2,1H3
InChIKeyAUDWNKUHWVXWEG-UHFFFAOYSA-N
XLogP2.90
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.28
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one?
The IUPAC name of 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one (CID 89343436) is 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one?
The canonical SMILES for 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one is Cc1cccc2c(N)cc3sc(=O)oc3c12.
What is the InChIKey of 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one?
The InChIKey is AUDWNKUHWVXWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO2S/c1-6-3-2-4-7-8(13)5-9-11(10(6)7)15-12(14)16-9/h2-5H,13H2,1H3.
What are the key properties of 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one?
5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one has a molecular weight of 231.28 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-9-methylbenzo[g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 89343436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).