potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide

C8H14BF3KNO2S — CID 106745763

IUPACpotassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCS(=O)(=O)C1)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H14BF3NO2S.K/c1-7(9(10,11)12)5-13(2)8-3-4-16(14,15)6-8;/h8H,1,3-6H2,2H3;/q-1;+1
InChIKeyPCUWIXMABMXFRZ-UHFFFAOYSA-N
MW295.18 g/mol
LogP-1.95
Rot. Bonds4

About potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide

potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745763) has the molecular formula C8H14BF3KNO2S and a molecular weight of 295.18 g/mol. Its IUPAC name is potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745763
Molecular FormulaC8H14BF3KNO2S
Molecular Weight295.18 g/mol
Exact Mass295.04
IUPAC Namepotassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCS(=O)(=O)C1)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H14BF3NO2S.K/c1-7(9(10,11)12)5-13(2)8-3-4-16(14,15)6-8;/h8H,1,3-6H2,2H3;/q-1;+1
InChIKeyPCUWIXMABMXFRZ-UHFFFAOYSA-N
XLogP-1.95
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 5-1.95
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 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide (CID 106745763) is potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide is C=C(CN(C)C1CCS(=O)(=O)C1)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is PCUWIXMABMXFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BF3NO2S.K/c1-7(9(10,11)12)5-13(2)8-3-4-16(14,15)6-8;/h8H,1,3-6H2,2H3;/q-1;+1.
What are the key properties of potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 295.18 g/mol, XLogP of -1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).