potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide

C9H16BF3KNO2S2 — CID 106746155

IUPACpotassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCSCC1S(=O)(=O)CC)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H16BF3NO2S2.K/c1-3-18(15,16)9-7-17-5-4-14(9)6-8(2)10(11,12)13;/h9H,2-7H2,1H3;/q-1;+1
InChIKeyWVZDETXGFCBDEH-UHFFFAOYSA-N
MW341.27 g/mol
LogP-1.26
Rot. Bonds5

About potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide

potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746155) has the molecular formula C9H16BF3KNO2S2 and a molecular weight of 341.27 g/mol. Its IUPAC name is potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Namepotassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746155
Molecular FormulaC9H16BF3KNO2S2
Molecular Weight341.27 g/mol
Exact Mass341.03
IUPAC Namepotassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCSCC1S(=O)(=O)CC)[B-](F)(F)F.[K+]
InChIInChI=1S/C9H16BF3NO2S2.K/c1-3-18(15,16)9-7-17-5-4-14(9)6-8(2)10(11,12)13;/h9H,2-7H2,1H3;/q-1;+1
InChIKeyWVZDETXGFCBDEH-UHFFFAOYSA-N
XLogP-1.26
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.27
LogP ≤ 5-1.26
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-(1,1-dioxo-1,4-thiazinan-4-yl)prop-1-en-2-yl-trifluoroboranuide
CID 106745745
Potassium trifluoro-[3-(3-methylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl]boranuide
CID 106746153
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 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746155) is potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCSCC1S(=O)(=O)CC)[B-](F)(F)F.[K+].
What is the InChIKey of potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is WVZDETXGFCBDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3NO2S2.K/c1-3-18(15,16)9-7-17-5-4-14(9)6-8(2)10(11,12)13;/h9H,2-7H2,1H3;/q-1;+1.
What are the key properties of potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 341.27 g/mol, XLogP of -1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).