2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine

C17H24FNOS — CID 11174338

IUPAC2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine
SMILESCC(C)(C)C1N=C(c2ccc(F)cc2)SC(C(C)(C)C)O1
InChIInChI=1S/C17H24FNOS/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)21-15(20-14)17(4,5)6/h7-10,14-15H,1-6H3
InChIKeyFYVVUADYJUSXKO-UHFFFAOYSA-N
MW309.45 g/mol
LogP5.08
Rot. Bonds1

About 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine

2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine (PubChem CID 11174338) has the molecular formula C17H24FNOS and a molecular weight of 309.45 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine
PubChem CID11174338
Molecular FormulaC17H24FNOS
Molecular Weight309.45 g/mol
Exact Mass309.16
IUPAC Name2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine
SMILESCC(C)(C)C1N=C(c2ccc(F)cc2)SC(C(C)(C)C)O1
InChIInChI=1S/C17H24FNOS/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)21-15(20-14)17(4,5)6/h7-10,14-15H,1-6H3
InChIKeyFYVVUADYJUSXKO-UHFFFAOYSA-N
XLogP5.08
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine?
The IUPAC name of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine (CID 11174338) is 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine.
What is the SMILES notation for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine?
The canonical SMILES for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine is CC(C)(C)C1N=C(c2ccc(F)cc2)SC(C(C)(C)C)O1.
What is the InChIKey of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine?
The InChIKey is FYVVUADYJUSXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNOS/c1-16(2,3)14-19-13(11-7-9-12(18)10-8-11)21-15(20-14)17(4,5)6/h7-10,14-15H,1-6H3.
What are the key properties of 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine?
2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine has a molecular weight of 309.45 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(4-fluorophenyl)-6H-1,3,5-oxathiazine is sourced from PubChem (CID 11174338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).