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

C9H16BF3NO2S2- — CID 106746156

IUPAC3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCSCC1S(=O)(=O)CC)[B-](F)(F)F
InChIInChI=1S/C9H16BF3NO2S2/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
InChIKeyIZPGWTRPTBFLSU-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.74
Rot. Bonds5

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

3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746156) has the molecular formula C9H16BF3NO2S2- and a molecular weight of 302.17 g/mol. Its IUPAC name is 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746156
Molecular FormulaC9H16BF3NO2S2-
Molecular Weight302.17 g/mol
Exact Mass302.07
IUPAC Name3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CCSCC1S(=O)(=O)CC)[B-](F)(F)F
InChIInChI=1S/C9H16BF3NO2S2/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
InChIKeyIZPGWTRPTBFLSU-UHFFFAOYSA-N
XLogP1.74
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.74
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 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746156) is 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CCSCC1S(=O)(=O)CC)[B-](F)(F)F.
What is the InChIKey of 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is IZPGWTRPTBFLSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3NO2S2/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.
What are the key properties of 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 302.17 g/mol, XLogP of 1.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethylsulfonylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).