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

C8H14BF3NO2S- — CID 106745764

IUPAC3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCS(=O)(=O)C1)[B-](F)(F)F
InChIInChI=1S/C8H14BF3NO2S/c1-7(9(10,11)12)5-13(2)8-3-4-16(14,15)6-8/h8H,1,3-6H2,2H3/q-1
InChIKeyQZAOTMLPWSVMGD-UHFFFAOYSA-N
MW256.08 g/mol
LogP1.05
Rot. Bonds4

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

3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106745764) has the molecular formula C8H14BF3NO2S- and a molecular weight of 256.08 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
PubChem CID106745764
Molecular FormulaC8H14BF3NO2S-
Molecular Weight256.08 g/mol
Exact Mass256.08
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN(C)C1CCS(=O)(=O)C1)[B-](F)(F)F
InChIInChI=1S/C8H14BF3NO2S/c1-7(9(10,11)12)5-13(2)8-3-4-16(14,15)6-8/h8H,1,3-6H2,2H3/q-1
InChIKeyQZAOTMLPWSVMGD-UHFFFAOYSA-N
XLogP1.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.08
LogP ≤ 51.05
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 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide (CID 106745764) is 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 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.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is QZAOTMLPWSVMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BF3NO2S/c1-7(9(10,11)12)5-13(2)8-3-4-16(14,15)6-8/h8H,1,3-6H2,2H3/q-1.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide?
3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 256.08 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-methylamino]prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106745764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).