5,6-diaminobenzo[g][1,3]benzoxathiol-2-one

C11H8N2O2S — CID 89343438

IUPAC5,6-diaminobenzo[g][1,3]benzoxathiol-2-one
SMILESNc1cccc2c1c(N)cc1sc(=O)oc12
InChIInChI=1S/C11H8N2O2S/c12-6-3-1-2-5-9(6)7(13)4-8-10(5)15-11(14)16-8/h1-4H,12-13H2
InChIKeyBMQSKPJOXHMEIN-UHFFFAOYSA-N
MW232.26 g/mol
LogP2.17
Rot. Bonds

About 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one

5,6-diaminobenzo[g][1,3]benzoxathiol-2-one (PubChem CID 89343438) has the molecular formula C11H8N2O2S and a molecular weight of 232.26 g/mol. Its IUPAC name is 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name5,6-diaminobenzo[g][1,3]benzoxathiol-2-one
PubChem CID89343438
Molecular FormulaC11H8N2O2S
Molecular Weight232.26 g/mol
Exact Mass232.03
IUPAC Name5,6-diaminobenzo[g][1,3]benzoxathiol-2-one
SMILESNc1cccc2c1c(N)cc1sc(=O)oc12
InChIInChI=1S/C11H8N2O2S/c12-6-3-1-2-5-9(6)7(13)4-8-10(5)15-11(14)16-8/h1-4H,12-13H2
InChIKeyBMQSKPJOXHMEIN-UHFFFAOYSA-N
XLogP2.17
TPSA82.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.26
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one?
The IUPAC name of 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one (CID 89343438) is 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one?
The canonical SMILES for 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one is Nc1cccc2c1c(N)cc1sc(=O)oc12.
What is the InChIKey of 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one?
The InChIKey is BMQSKPJOXHMEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O2S/c12-6-3-1-2-5-9(6)7(13)4-8-10(5)15-11(14)16-8/h1-4H,12-13H2.
What are the key properties of 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one?
5,6-diaminobenzo[g][1,3]benzoxathiol-2-one has a molecular weight of 232.26 g/mol, XLogP of 2.17, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diaminobenzo[g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 89343438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).