2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one

C8H13F3N2OS — CID 79796513

IUPAC2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
SMILESCC(N)(C(=O)N1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-7(12,8(9,10)11)6(14)13-2-4-15-5-3-13/h2-5,12H2,1H3
InChIKeyAOQLPFWHMYEKLM-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.84
Rot. Bonds1

About 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one

2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one (PubChem CID 79796513) has the molecular formula C8H13F3N2OS and a molecular weight of 242.27 g/mol. Its IUPAC name is 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one.

Molecular Properties

Compound Name2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
PubChem CID79796513
Molecular FormulaC8H13F3N2OS
Molecular Weight242.27 g/mol
Exact Mass242.07
IUPAC Name2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one
SMILESCC(N)(C(=O)N1CCSCC1)C(F)(F)F
InChIInChI=1S/C8H13F3N2OS/c1-7(12,8(9,10)11)6(14)13-2-4-15-5-3-13/h2-5,12H2,1H3
InChIKeyAOQLPFWHMYEKLM-UHFFFAOYSA-N
XLogP0.84
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one?
The IUPAC name of 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one (CID 79796513) is 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one.
What is the SMILES notation for 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one?
The canonical SMILES for 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one is CC(N)(C(=O)N1CCSCC1)C(F)(F)F.
What is the InChIKey of 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one?
The InChIKey is AOQLPFWHMYEKLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2OS/c1-7(12,8(9,10)11)6(14)13-2-4-15-5-3-13/h2-5,12H2,1H3.
What are the key properties of 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one?
2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one has a molecular weight of 242.27 g/mol, XLogP of 0.84, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,3,3-trifluoro-2-methyl-1-thiomorpholin-4-ylpropan-1-one is sourced from PubChem (CID 79796513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).