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

C11H7NO2S — CID 89343692

IUPAC5-aminobenzo[g][1,3]benzoxathiol-2-one
SMILESNc1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C11H7NO2S/c12-8-5-9-10(14-11(13)15-9)7-4-2-1-3-6(7)8/h1-5H,12H2
InChIKeyKRRFIEZAIGGMTH-UHFFFAOYSA-N
MW217.25 g/mol
LogP2.59
Rot. Bonds

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

5-aminobenzo[g][1,3]benzoxathiol-2-one (PubChem CID 89343692) has the molecular formula C11H7NO2S and a molecular weight of 217.25 g/mol. Its IUPAC name is 5-aminobenzo[g][1,3]benzoxathiol-2-one.

Molecular Properties

Compound Name5-aminobenzo[g][1,3]benzoxathiol-2-one
PubChem CID89343692
Molecular FormulaC11H7NO2S
Molecular Weight217.25 g/mol
Exact Mass217.02
IUPAC Name5-aminobenzo[g][1,3]benzoxathiol-2-one
SMILESNc1cc2sc(=O)oc2c2ccccc12
InChIInChI=1S/C11H7NO2S/c12-8-5-9-10(14-11(13)15-9)7-4-2-1-3-6(7)8/h1-5H,12H2
InChIKeyKRRFIEZAIGGMTH-UHFFFAOYSA-N
XLogP2.59
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 52.59
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'}

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Related Compounds

4-methoxy-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)benzenesulfonamide
CID 992616
2,4,5-trimethyl-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)benzenesulfonamide
CID 1184104
N-(6,7-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)-trifluoromethanesulfonamide
CID 129756611
4-tert-butyl-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)benzenesulfonamide
CID 992619
4-fluoro-N-(2-oxonaphtho[2,1-d][1,3]oxathiol-5-yl)benzenesulfonamide
CID 1079380
N-(6,7-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)-benzenesulfonamide
CID 129741371
N-(6,7-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)-4-methylbenzenesulfonamide
CID 129741585
N-(4,7-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)-4-methylbenzenesulfonamide
CID 129741728
N-(6,7-dimethyl-2-oxobenzo[d][1,3]oxathiol-5-yl)-3-phenylprop-2-enamide
CID 129750471
N-(6,7-dimethyl-2-oxobenzo[d][1,3]oxathiol-5-yl)-2-phenylacetamide
CID 129750738
N-(6,7-dimethyl-2-oxo-1,3-benzoxathiol-5-yl)-methanesulfonamide
CID 129756550
4-Fluoro-2-methyl-N-{2-oxo-2H-naphtho[2,1-D][1,3]oxathiol-5-YL}benzene-1-sulfonamide
CID 5045714

Frequently Asked Questions

What is the IUPAC name of 5-aminobenzo[g][1,3]benzoxathiol-2-one?
The IUPAC name of 5-aminobenzo[g][1,3]benzoxathiol-2-one (CID 89343692) is 5-aminobenzo[g][1,3]benzoxathiol-2-one.
What is the SMILES notation for 5-aminobenzo[g][1,3]benzoxathiol-2-one?
The canonical SMILES for 5-aminobenzo[g][1,3]benzoxathiol-2-one is Nc1cc2sc(=O)oc2c2ccccc12.
What is the InChIKey of 5-aminobenzo[g][1,3]benzoxathiol-2-one?
The InChIKey is KRRFIEZAIGGMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2S/c12-8-5-9-10(14-11(13)15-9)7-4-2-1-3-6(7)8/h1-5H,12H2.
What are the key properties of 5-aminobenzo[g][1,3]benzoxathiol-2-one?
5-aminobenzo[g][1,3]benzoxathiol-2-one has a molecular weight of 217.25 g/mol, XLogP of 2.59, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-aminobenzo[g][1,3]benzoxathiol-2-one is sourced from PubChem (CID 89343692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).