potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide

C8H14BF3KNO2S2 — CID 106746153

IUPACpotassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCSCC1S(C)(=O)=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H14BF3NO2S2.K/c1-7(9(10,11)12)5-13-3-4-16-6-8(13)17(2,14)15;/h8H,1,3-6H2,2H3;/q-1;+1
InChIKeyXQDDQTRELRZGBW-UHFFFAOYSA-N
MW327.24 g/mol
LogP-1.65
Rot. Bonds4

About potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide

potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide (PubChem CID 106746153) has the molecular formula C8H14BF3KNO2S2 and a molecular weight of 327.24 g/mol. Its IUPAC name is potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide.

Molecular Properties

Compound Namepotassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
PubChem CID106746153
Molecular FormulaC8H14BF3KNO2S2
Molecular Weight327.24 g/mol
Exact Mass327.01
IUPAC Namepotassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
SMILESC=C(CN1CCSCC1S(C)(=O)=O)[B-](F)(F)F.[K+]
InChIInChI=1S/C8H14BF3NO2S2.K/c1-7(9(10,11)12)5-13-3-4-16-6-8(13)17(2,14)15;/h8H,1,3-6H2,2H3;/q-1;+1
InChIKeyXQDDQTRELRZGBW-UHFFFAOYSA-N
XLogP-1.65
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 5-1.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1,1-Dioxo-1,4-thiazinan-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106745746
Trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
CID 106746154
3-(3-Ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746156
Trifluoro-[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-1-en-2-yl]boranuide
CID 106746276
Potassium (3-ethylsulfonylthiomorpholin-4-yl)methyl-trifluoroboranuide
CID 66376973
Potassium trifluoro-[(3-methylsulfonylthiomorpholin-4-yl)methyl]boranuide
CID 66382856
Potassium 3-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106745745
Potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106746155
Potassium trifluoro-[3-(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)prop-1-en-2-yl]boranuide
CID 106746275

Frequently Asked Questions

What is the IUPAC name of potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
The IUPAC name of potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide (CID 106746153) is potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide.
What is the SMILES notation for potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
The canonical SMILES for potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide is C=C(CN1CCSCC1S(C)(=O)=O)[B-](F)(F)F.[K+].
What is the InChIKey of potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
The InChIKey is XQDDQTRELRZGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14BF3NO2S2.K/c1-7(9(10,11)12)5-13-3-4-16-6-8(13)17(2,14)15;/h8H,1,3-6H2,2H3;/q-1;+1.
What are the key properties of potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide?
potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide has a molecular weight of 327.24 g/mol, XLogP of -1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide is sourced from PubChem (CID 106746153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).