1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate

C7H14BF4NOS — CID 14296344

IUPAC1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate
SMILESCC(=O)N1CCC[S+](C)C1.F[B-](F)(F)F
InChIInChI=1S/C7H14NOS.BF4/c1-7(9)8-4-3-5-10(2)6-8;2-1(3,4)5/h3-6H2,1-2H3;/q+1;-1
InChIKeyRZGMNKOJZQSDDS-UHFFFAOYSA-N
MW247.07 g/mol
LogP1.74
Rot. Bonds

About 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate

1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate (PubChem CID 14296344) has the molecular formula C7H14BF4NOS and a molecular weight of 247.07 g/mol. Its IUPAC name is 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate.

Molecular Properties

Compound Name1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate
PubChem CID14296344
Molecular FormulaC7H14BF4NOS
Molecular Weight247.07 g/mol
Exact Mass247.08
IUPAC Name1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate
SMILESCC(=O)N1CCC[S+](C)C1.F[B-](F)(F)F
InChIInChI=1S/C7H14NOS.BF4/c1-7(9)8-4-3-5-10(2)6-8;2-1(3,4)5/h3-6H2,1-2H3;/q+1;-1
InChIKeyRZGMNKOJZQSDDS-UHFFFAOYSA-N
XLogP1.74
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.07
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate?
The IUPAC name of 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate (CID 14296344) is 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate.
What is the SMILES notation for 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate?
The canonical SMILES for 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate is CC(=O)N1CCC[S+](C)C1.F[B-](F)(F)F.
What is the InChIKey of 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate?
The InChIKey is RZGMNKOJZQSDDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14NOS.BF4/c1-7(9)8-4-3-5-10(2)6-8;2-1(3,4)5/h3-6H2,1-2H3;/q+1;-1.
What are the key properties of 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate?
1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate has a molecular weight of 247.07 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-1,3-thiazinan-1-ium-3-yl)ethanone tetrafluoroborate is sourced from PubChem (CID 14296344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).