potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide

C6H12BF3KNO2S2 — CID 66382856

IUPACpotassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide
SMILESCS(=O)(=O)C1CSCCN1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H12BF3NO2S2.K/c1-15(12,13)6-4-14-3-2-11(6)5-7(8,9)10;/h6H,2-5H2,1H3;/q-1;+1
InChIKeyRNDMWDBUZUYZSY-UHFFFAOYSA-N
MW301.21 g/mol
LogP-2.20
Rot. Bonds3

About potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide

potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide (PubChem CID 66382856) has the molecular formula C6H12BF3KNO2S2 and a molecular weight of 301.21 g/mol. Its IUPAC name is potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide
PubChem CID66382856
Molecular FormulaC6H12BF3KNO2S2
Molecular Weight301.21 g/mol
Exact Mass301.00
IUPAC Namepotassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide
SMILESCS(=O)(=O)C1CSCCN1C[B-](F)(F)F.[K+]
InChIInChI=1S/C6H12BF3NO2S2.K/c1-15(12,13)6-4-14-3-2-11(6)5-7(8,9)10;/h6H,2-5H2,1H3;/q-1;+1
InChIKeyRNDMWDBUZUYZSY-UHFFFAOYSA-N
XLogP-2.20
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.21
LogP ≤ 5-2.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methylsulfonylthiomorpholin-4-yl)methyl]boranuide?
The IUPAC name of potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide (CID 66382856) is potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide.
What is the SMILES notation for potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide?
The canonical SMILES for potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide is CS(=O)(=O)C1CSCCN1C[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide?
The InChIKey is RNDMWDBUZUYZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12BF3NO2S2.K/c1-15(12,13)6-4-14-3-2-11(6)5-7(8,9)10;/h6H,2-5H2,1H3;/q-1;+1.
What are the key properties of potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide?
potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide has a molecular weight of 301.21 g/mol, XLogP of -2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide is sourced from PubChem (CID 66382856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).