3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide

C9H16BF3NS- — CID 106746104

IUPAC3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CC(C)SC(C)C1)[B-](F)(F)F
InChIInChI=1S/C9H16BF3NS/c1-7(10(11,12)13)4-14-5-8(2)15-9(3)6-14/h8-9H,1,4-6H2,2-3H3/q-1
InChIKeyIFKAHKMDUZSOPJ-UHFFFAOYSA-N
MW238.11 g/mol
LogP2.76
Rot. Bonds3

About 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide

3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide (PubChem CID 106746104) has the molecular formula C9H16BF3NS- and a molecular weight of 238.11 g/mol. Its IUPAC name is 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide.

Molecular Properties

Compound Name3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
PubChem CID106746104
Molecular FormulaC9H16BF3NS-
Molecular Weight238.11 g/mol
Exact Mass238.11
IUPAC Name3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide
SMILESC=C(CN1CC(C)SC(C)C1)[B-](F)(F)F
InChIInChI=1S/C9H16BF3NS/c1-7(10(11,12)13)4-14-5-8(2)15-9(3)6-14/h8-9H,1,4-6H2,2-3H3/q-1
InChIKeyIFKAHKMDUZSOPJ-UHFFFAOYSA-N
XLogP2.76
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.11
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The IUPAC name of 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide (CID 106746104) is 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide.
What is the SMILES notation for 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The canonical SMILES for 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide is C=C(CN1CC(C)SC(C)C1)[B-](F)(F)F.
What is the InChIKey of 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
The InChIKey is IFKAHKMDUZSOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BF3NS/c1-7(10(11,12)13)4-14-5-8(2)15-9(3)6-14/h8-9H,1,4-6H2,2-3H3/q-1.
What are the key properties of 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide?
3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide has a molecular weight of 238.11 g/mol, XLogP of 2.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylthiomorpholin-4-yl)prop-1-en-2-yl-trifluoroboranuide is sourced from PubChem (CID 106746104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).