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

C15H14NS+ — CID 20783870

IUPAC3-benzyl-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](Cc2ccccc2)CSc2ccccc21
InChIInChI=1S/C15H14NS/c1-2-6-13(7-3-1)10-16-11-14-8-4-5-9-15(14)17-12-16/h1-9,11H,10,12H2/q+1
InChIKeyFYRZCXQTDGALCK-UHFFFAOYSA-N
MW240.35 g/mol
LogP3.38
Rot. Bonds2

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

3-benzyl-2H-1,3-benzothiazin-3-ium (PubChem CID 20783870) has the molecular formula C15H14NS+ and a molecular weight of 240.35 g/mol. Its IUPAC name is 3-benzyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name3-benzyl-2H-1,3-benzothiazin-3-ium
PubChem CID20783870
Molecular FormulaC15H14NS+
Molecular Weight240.35 g/mol
Exact Mass240.08
IUPAC Name3-benzyl-2H-1,3-benzothiazin-3-ium
SMILESC1=[N+](Cc2ccccc2)CSc2ccccc21
InChIInChI=1S/C15H14NS/c1-2-6-13(7-3-1)10-16-11-14-8-4-5-9-15(14)17-12-16/h1-9,11H,10,12H2/q+1
InChIKeyFYRZCXQTDGALCK-UHFFFAOYSA-N
XLogP3.38
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.38
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-benzyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 3-benzyl-2H-1,3-benzothiazin-3-ium (CID 20783870) is 3-benzyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 3-benzyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 3-benzyl-2H-1,3-benzothiazin-3-ium is C1=[N+](Cc2ccccc2)CSc2ccccc21.
What is the InChIKey of 3-benzyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is FYRZCXQTDGALCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14NS/c1-2-6-13(7-3-1)10-16-11-14-8-4-5-9-15(14)17-12-16/h1-9,11H,10,12H2/q+1.
What are the key properties of 3-benzyl-2H-1,3-benzothiazin-3-ium?
3-benzyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 240.35 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 20783870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).