3-methyl-2H-1,3-benzothiazin-3-ium

C9H10NS+ — CID 20783900

IUPAC3-methyl-2H-1,3-benzothiazin-3-ium
SMILESC[N+]1=Cc2ccccc2SC1
InChIInChI=1S/C9H10NS/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-6H,7H2,1H3/q+1
InChIKeyJUHQFJVPUZRRHE-UHFFFAOYSA-N
MW164.25 g/mol
LogP1.81
Rot. Bonds

About 3-methyl-2H-1,3-benzothiazin-3-ium

3-methyl-2H-1,3-benzothiazin-3-ium (PubChem CID 20783900) has the molecular formula C9H10NS+ and a molecular weight of 164.25 g/mol. Its IUPAC name is 3-methyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-methyl-2H-1,3-benzothiazin-3-ium
PubChem CID20783900
Molecular FormulaC9H10NS+
Molecular Weight164.25 g/mol
Exact Mass164.05
IUPAC Name3-methyl-2H-1,3-benzothiazin-3-ium
SMILESC[N+]1=Cc2ccccc2SC1
InChIInChI=1S/C9H10NS/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-6H,7H2,1H3/q+1
InChIKeyJUHQFJVPUZRRHE-UHFFFAOYSA-N
XLogP1.81
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-methyl-2H-1,3-benzothiazin-3-ium (CID 20783900) is 3-methyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-methyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-methyl-2H-1,3-benzothiazin-3-ium is C[N+]1=Cc2ccccc2SC1.
What is the InChIKey of 3-methyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is JUHQFJVPUZRRHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10NS/c1-10-6-8-4-2-3-5-9(8)11-7-10/h2-6H,7H2,1H3/q+1.
What are the key properties of 3-methyl-2H-1,3-benzothiazin-3-ium?
3-methyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 164.25 g/mol, XLogP of 1.81, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 20783900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).