8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium

C16H12NS+ — CID 21342672

IUPAC8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium
SMILESC#Cc1cccc2c1SC[N+](c1ccccc1)=C2
InChIInChI=1S/C16H12NS/c1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h1,3-11H,12H2/q+1
InChIKeyHWBHGFFQKWAXDG-UHFFFAOYSA-N
MW250.35 g/mol
LogP3.49
Rot. Bonds1

About 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium

8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium (PubChem CID 21342672) has the molecular formula C16H12NS+ and a molecular weight of 250.35 g/mol. Its IUPAC name is 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium.

Molecular Properties

Compound Name8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium
PubChem CID21342672
Molecular FormulaC16H12NS+
Molecular Weight250.35 g/mol
Exact Mass250.07
IUPAC Name8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium
SMILESC#Cc1cccc2c1SC[N+](c1ccccc1)=C2
InChIInChI=1S/C16H12NS/c1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h1,3-11H,12H2/q+1
InChIKeyHWBHGFFQKWAXDG-UHFFFAOYSA-N
XLogP3.49
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium?
The IUPAC name of 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium (CID 21342672) is 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium.
What is the SMILES notation for 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium?
The canonical SMILES for 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium is C#Cc1cccc2c1SC[N+](c1ccccc1)=C2.
What is the InChIKey of 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium?
The InChIKey is HWBHGFFQKWAXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12NS/c1-2-13-7-6-8-14-11-17(12-18-16(13)14)15-9-4-3-5-10-15/h1,3-11H,12H2/q+1.
What are the key properties of 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium?
8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium has a molecular weight of 250.35 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethynyl-3-phenyl-2H-1,3-benzothiazin-3-ium is sourced from PubChem (CID 21342672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).