5-phenyl-1,2,6-oxathiazine

C9H7NOS — CID 141013247

IUPAC5-phenyl-1,2,6-oxathiazine
SMILESC1=CC(c2ccccc2)=NOS1
InChIInChI=1S/C9H7NOS/c1-2-4-8(5-3-1)9-6-7-12-11-10-9/h1-7H
InChIKeyILAAGNMCHJDOKY-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.58
Rot. Bonds1

About 5-phenyl-1,2,6-oxathiazine

5-phenyl-1,2,6-oxathiazine (PubChem CID 141013247) has the molecular formula C9H7NOS and a molecular weight of 177.23 g/mol. Its IUPAC name is 5-phenyl-1,2,6-oxathiazine.

Molecular Properties

Compound Name5-phenyl-1,2,6-oxathiazine
PubChem CID141013247
Molecular FormulaC9H7NOS
Molecular Weight177.23 g/mol
Exact Mass177.02
IUPAC Name5-phenyl-1,2,6-oxathiazine
SMILESC1=CC(c2ccccc2)=NOS1
InChIInChI=1S/C9H7NOS/c1-2-4-8(5-3-1)9-6-7-12-11-10-9/h1-7H
InChIKeyILAAGNMCHJDOKY-UHFFFAOYSA-N
XLogP2.58
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylazete
CID 91343719
benzene;tris(1,1'-biphenyl)
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2-[3,5-bis(5-phenylthiophen-2-yl)phenyl]-5-phenylthiophene
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1,1'-biphenyl;thionyl dichloride
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2-phenylazocine;hydrobromide
CID 66675402
(4E)-3-phenyl-4-propylidene-1,2-oxazol-5-one
CID 88977221
bis(1,1'-biphenyl);sulfane
CID 22247507
CID 162140615
CID 162140615
1,1'-biphenyl;mercury
CID 67099988
1,1'-biphenyl;hydrofluoride
CID 67516975
benzene;bis(1,1'-biphenyl);methane
CID 158742993
1,1'-biphenyl;indigane
CID 174363765

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-1,2,6-oxathiazine?
The IUPAC name of 5-phenyl-1,2,6-oxathiazine (CID 141013247) is 5-phenyl-1,2,6-oxathiazine.
What is the SMILES notation for 5-phenyl-1,2,6-oxathiazine?
The canonical SMILES for 5-phenyl-1,2,6-oxathiazine is C1=CC(c2ccccc2)=NOS1.
What is the InChIKey of 5-phenyl-1,2,6-oxathiazine?
The InChIKey is ILAAGNMCHJDOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NOS/c1-2-4-8(5-3-1)9-6-7-12-11-10-9/h1-7H.
What are the key properties of 5-phenyl-1,2,6-oxathiazine?
5-phenyl-1,2,6-oxathiazine has a molecular weight of 177.23 g/mol, XLogP of 2.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-1,2,6-oxathiazine is sourced from PubChem (CID 141013247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).