1,2,3-benzoxathiazin-4-amine

C7H6N2OS — CID 67159512

IUPAC1,2,3-benzoxathiazin-4-amine
SMILESNC1=NSOc2ccccc21
InChIInChI=1S/C7H6N2OS/c8-7-5-3-1-2-4-6(5)10-11-9-7/h1-4H,(H2,8,9)
InChIKeyQUWFXNLXRMIIOT-UHFFFAOYSA-N
MW166.21 g/mol
LogP1.35
Rot. Bonds

About 1,2,3-benzoxathiazin-4-amine

1,2,3-benzoxathiazin-4-amine (PubChem CID 67159512) has the molecular formula C7H6N2OS and a molecular weight of 166.21 g/mol. Its IUPAC name is 1,2,3-benzoxathiazin-4-amine.

Molecular Properties

Compound Name1,2,3-benzoxathiazin-4-amine
PubChem CID67159512
Molecular FormulaC7H6N2OS
Molecular Weight166.21 g/mol
Exact Mass166.02
IUPAC Name1,2,3-benzoxathiazin-4-amine
SMILESNC1=NSOc2ccccc21
InChIInChI=1S/C7H6N2OS/c8-7-5-3-1-2-4-6(5)10-11-9-7/h1-4H,(H2,8,9)
InChIKeyQUWFXNLXRMIIOT-UHFFFAOYSA-N
XLogP1.35
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.21
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-benzoxathiazin-4-amine?
The IUPAC name of 1,2,3-benzoxathiazin-4-amine (CID 67159512) is 1,2,3-benzoxathiazin-4-amine.
What is the SMILES notation for 1,2,3-benzoxathiazin-4-amine?
The canonical SMILES for 1,2,3-benzoxathiazin-4-amine is NC1=NSOc2ccccc21.
What is the InChIKey of 1,2,3-benzoxathiazin-4-amine?
The InChIKey is QUWFXNLXRMIIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N2OS/c8-7-5-3-1-2-4-6(5)10-11-9-7/h1-4H,(H2,8,9).
What are the key properties of 1,2,3-benzoxathiazin-4-amine?
1,2,3-benzoxathiazin-4-amine has a molecular weight of 166.21 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-benzoxathiazin-4-amine is sourced from PubChem (CID 67159512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).