[(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide

C7H14BF3NO2S- — CID 164654879

IUPAC[(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide
SMILESCN(C[B-](F)(F)F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14BF3NO2S/c1-12(6-8(9,10)11)7-2-4-15(13,14)5-3-7/h7H,2-6H2,1H3/q-1
InChIKeySQLPTIRDEJLZNU-UHFFFAOYSA-N
MW244.07 g/mol
LogP0.88
Rot. Bonds3

About [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide

[(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide (PubChem CID 164654879) has the molecular formula C7H14BF3NO2S- and a molecular weight of 244.07 g/mol. Its IUPAC name is [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide.

Molecular Properties

Compound Name[(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide
PubChem CID164654879
Molecular FormulaC7H14BF3NO2S-
Molecular Weight244.07 g/mol
Exact Mass244.08
IUPAC Name[(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide
SMILESCN(C[B-](F)(F)F)C1CCS(=O)(=O)CC1
InChIInChI=1S/C7H14BF3NO2S/c1-12(6-8(9,10)11)7-2-4-15(13,14)5-3-7/h7H,2-6H2,1H3/q-1
InChIKeySQLPTIRDEJLZNU-UHFFFAOYSA-N
XLogP0.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 50.88
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 [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide?
The IUPAC name of [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide (CID 164654879) is [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide.
What is the SMILES notation for [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide?
The canonical SMILES for [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide is CN(C[B-](F)(F)F)C1CCS(=O)(=O)CC1.
What is the InChIKey of [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide?
The InChIKey is SQLPTIRDEJLZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14BF3NO2S/c1-12(6-8(9,10)11)7-2-4-15(13,14)5-3-7/h7H,2-6H2,1H3/q-1.
What are the key properties of [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide?
[(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide has a molecular weight of 244.07 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1,1-dioxothian-4-yl)-methylamino]methyl-trifluoroboranuide is sourced from PubChem (CID 164654879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).