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'}

Analyze 1,2,3-benzoxathiazin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-aminoisoindol-1-ylidene)azanium
CID 40544635
1,2,3-benzoxathiazine
CID 22055088
14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 139199451
1,4-benzodioxin-3-amine
CID 69264679
thieno[3,4-b][1,4]benzodioxine-1,3-diamine
CID 134179866
3-aminoisoindole-1-thione
CID 14142925
9-[2,3-di(xanthen-9-ylidene)cyclopropylidene]xanthene
CID 102008343
4-amino-2H-chromen-3-ol
CID 70047832
5-methylthieno[3,2-b][1,4]benzoxazepine
CID 13291047
3-(2,2-difluoro-1,3-benzodioxol-4-yl)-1,2-oxazol-5-amine
CID 117352451
dibenzo-p-dioxin-1,4-diamine
CID 45028383
2-[3-(2-aminophenyl)-2-trimethylsilylphenyl]aniline
CID 154709030

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).