7-amino-5-hydroxy-1,3-benzoxathiol-2-one

C7H5NO3S — CID 91875333

IUPAC7-amino-5-hydroxy-1,3-benzoxathiol-2-one
SMILESNc1cc(O)cc2sc(=O)oc12
InChIInChI=1S/C7H5NO3S/c8-4-1-3(9)2-5-6(4)11-7(10)12-5/h1-2,9H,8H2
InChIKeyNTXFZSOMNRHWQA-UHFFFAOYSA-N
MW183.19 g/mol
LogP1.14
Rot. Bonds

About 7-amino-5-hydroxy-1,3-benzoxathiol-2-one

7-amino-5-hydroxy-1,3-benzoxathiol-2-one (PubChem CID 91875333) has the molecular formula C7H5NO3S and a molecular weight of 183.19 g/mol. Its IUPAC name is 7-amino-5-hydroxy-1,3-benzoxathiol-2-one.

Molecular Properties

Compound Name7-amino-5-hydroxy-1,3-benzoxathiol-2-one
PubChem CID91875333
Molecular FormulaC7H5NO3S
Molecular Weight183.19 g/mol
Exact Mass183.00
IUPAC Name7-amino-5-hydroxy-1,3-benzoxathiol-2-one
SMILESNc1cc(O)cc2sc(=O)oc12
InChIInChI=1S/C7H5NO3S/c8-4-1-3(9)2-5-6(4)11-7(10)12-5/h1-2,9H,8H2
InChIKeyNTXFZSOMNRHWQA-UHFFFAOYSA-N
XLogP1.14
TPSA76.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.19
LogP ≤ 51.14
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 7-amino-5-hydroxy-1,3-benzoxathiol-2-one?
The IUPAC name of 7-amino-5-hydroxy-1,3-benzoxathiol-2-one (CID 91875333) is 7-amino-5-hydroxy-1,3-benzoxathiol-2-one.
What is the SMILES notation for 7-amino-5-hydroxy-1,3-benzoxathiol-2-one?
The canonical SMILES for 7-amino-5-hydroxy-1,3-benzoxathiol-2-one is Nc1cc(O)cc2sc(=O)oc12.
What is the InChIKey of 7-amino-5-hydroxy-1,3-benzoxathiol-2-one?
The InChIKey is NTXFZSOMNRHWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO3S/c8-4-1-3(9)2-5-6(4)11-7(10)12-5/h1-2,9H,8H2.
What are the key properties of 7-amino-5-hydroxy-1,3-benzoxathiol-2-one?
7-amino-5-hydroxy-1,3-benzoxathiol-2-one has a molecular weight of 183.19 g/mol, XLogP of 1.14, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-5-hydroxy-1,3-benzoxathiol-2-one is sourced from PubChem (CID 91875333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).