potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide

C6H12BF3KNO2S — CID 102887223

IUPACpotassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
SMILESCC1CS(=O)(=O)CCN1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H12BF3NO2S.K/c1-6-4-14(12,13)3-2-11(6)5-7(8,9)10;/h6H,2-5H2,1H3;/q-1;+1
InChIKeyYDJUCQYCORAHFS-UHFFFAOYSA-N
MW269.14 g/mol
LogP-2.50
Rot. Bonds2

About potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide

potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide (PubChem CID 102887223) has the molecular formula C6H12BF3KNO2S and a molecular weight of 269.14 g/mol. Its IUPAC name is potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
PubChem CID102887223
Molecular FormulaC6H12BF3KNO2S
Molecular Weight269.14 g/mol
Exact Mass269.03
IUPAC Namepotassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide
SMILESCC1CS(=O)(=O)CCN1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H12BF3NO2S.K/c1-6-4-14(12,13)3-2-11(6)5-7(8,9)10;/h6H,2-5H2,1H3;/q-1;+1
InChIKeyYDJUCQYCORAHFS-UHFFFAOYSA-N
XLogP-2.50
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 5-2.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide (CID 102887223) is potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide is CC1CS(=O)(=O)CCN1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
The InChIKey is YDJUCQYCORAHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO2S.K/c1-6-4-14(12,13)3-2-11(6)5-7(8,9)10;/h6H,2-5H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide?
potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide has a molecular weight of 269.14 g/mol, XLogP of -2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]boranuide is sourced from PubChem (CID 102887223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).