4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile

C10H8N2O3S — CID 162678909

IUPAC4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile
SMILESCN1C(=O)CS(=O)(=O)c2c(C#N)cccc21
InChIInChI=1S/C10H8N2O3S/c1-12-8-4-2-3-7(5-11)10(8)16(14,15)6-9(12)13/h2-4H,6H2,1H3
InChIKeyZMYSKXRMRFPQBN-UHFFFAOYSA-N
MW236.25 g/mol
LogP0.31
Rot. Bonds

About 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile

4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile (PubChem CID 162678909) has the molecular formula C10H8N2O3S and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile.

Molecular Properties

Compound Name4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile
PubChem CID162678909
Molecular FormulaC10H8N2O3S
Molecular Weight236.25 g/mol
Exact Mass236.03
IUPAC Name4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile
SMILESCN1C(=O)CS(=O)(=O)c2c(C#N)cccc21
InChIInChI=1S/C10H8N2O3S/c1-12-8-4-2-3-7(5-11)10(8)16(14,15)6-9(12)13/h2-4H,6H2,1H3
InChIKeyZMYSKXRMRFPQBN-UHFFFAOYSA-N
XLogP0.31
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 50.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile?
The IUPAC name of 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile (CID 162678909) is 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile.
What is the SMILES notation for 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile?
The canonical SMILES for 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile is CN1C(=O)CS(=O)(=O)c2c(C#N)cccc21.
What is the InChIKey of 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile?
The InChIKey is ZMYSKXRMRFPQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3S/c1-12-8-4-2-3-7(5-11)10(8)16(14,15)6-9(12)13/h2-4H,6H2,1H3.
What are the key properties of 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile?
4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile has a molecular weight of 236.25 g/mol, XLogP of 0.31, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,1,3-trioxo-1λ6,4-benzothiazine-8-carbonitrile is sourced from PubChem (CID 162678909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).