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

C11H7NO3S — CID 89343461

IUPAC9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
SMILESNc1cccc2c(O)cc3sc(=O)oc3c12
InChIInChI=1S/C11H7NO3S/c12-6-3-1-2-5-7(13)4-8-10(9(5)6)15-11(14)16-8/h1-4,13H,12H2
InChIKeyZVXYPABSCJVXIH-UHFFFAOYSA-N
MW233.25 g/mol
LogP2.30
Rot. Bonds

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

9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one (PubChem CID 89343461) has the molecular formula C11H7NO3S and a molecular weight of 233.25 g/mol. Its IUPAC name is 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
PubChem CID89343461
Molecular FormulaC11H7NO3S
Molecular Weight233.25 g/mol
Exact Mass233.01
IUPAC Name9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one
SMILESNc1cccc2c(O)cc3sc(=O)oc3c12
InChIInChI=1S/C11H7NO3S/c12-6-3-1-2-5-7(13)4-8-10(9(5)6)15-11(14)16-8/h1-4,13H,12H2
InChIKeyZVXYPABSCJVXIH-UHFFFAOYSA-N
XLogP2.30
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 52.30
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 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one?
The IUPAC name of 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one (CID 89343461) is 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one?
The canonical SMILES for 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one is Nc1cccc2c(O)cc3sc(=O)oc3c12.
What is the InChIKey of 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one?
The InChIKey is ZVXYPABSCJVXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO3S/c12-6-3-1-2-5-7(13)4-8-10(9(5)6)15-11(14)16-8/h1-4,13H,12H2.
What are the key properties of 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one?
9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one has a molecular weight of 233.25 g/mol, XLogP of 2.30, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-5-hydroxybenzo[g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 89343461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).