5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one

C15H9NO2S — CID 89343385

IUPAC5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one
SMILESNc1cc2sc(=O)oc2c2c1ccc1ccccc12
InChIInChI=1S/C15H9NO2S/c16-11-7-12-14(18-15(17)19-12)13-9-4-2-1-3-8(9)5-6-10(11)13/h1-7H,16H2
InChIKeyWPYROBJJAOJNAH-UHFFFAOYSA-N
MW267.31 g/mol
LogP3.74
Rot. Bonds

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

5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one (PubChem CID 89343385) has the molecular formula C15H9NO2S and a molecular weight of 267.31 g/mol. Its IUPAC name is 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one
PubChem CID89343385
Molecular FormulaC15H9NO2S
Molecular Weight267.31 g/mol
Exact Mass267.04
IUPAC Name5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one
SMILESNc1cc2sc(=O)oc2c2c1ccc1ccccc12
InChIInChI=1S/C15H9NO2S/c16-11-7-12-14(18-15(17)19-12)13-9-4-2-1-3-8(9)5-6-10(11)13/h1-7H,16H2
InChIKeyWPYROBJJAOJNAH-UHFFFAOYSA-N
XLogP3.74
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 53.74
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one?
The IUPAC name of 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one (CID 89343385) is 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one?
The canonical SMILES for 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one is Nc1cc2sc(=O)oc2c2c1ccc1ccccc12.
What is the InChIKey of 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one?
The InChIKey is WPYROBJJAOJNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9NO2S/c16-11-7-12-14(18-15(17)19-12)13-9-4-2-1-3-8(9)5-6-10(11)13/h1-7H,16H2.
What are the key properties of 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one?
5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one has a molecular weight of 267.31 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminonaphtho[2,1-g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 89343385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).