3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one

C8H12F3NOS — CID 126781695

IUPAC3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one
SMILESCC1CSCCN1C(=O)CC(F)(F)F
InChIInChI=1S/C8H12F3NOS/c1-6-5-14-3-2-12(6)7(13)4-8(9,10)11/h6H,2-5H2,1H3
InChIKeyXYWIUGUGGDYRDJ-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.90
Rot. Bonds1

About 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one

3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one (PubChem CID 126781695) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one.

Molecular Properties

Compound Name3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one
PubChem CID126781695
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one
SMILESCC1CSCCN1C(=O)CC(F)(F)F
InChIInChI=1S/C8H12F3NOS/c1-6-5-14-3-2-12(6)7(13)4-8(9,10)11/h6H,2-5H2,1H3
InChIKeyXYWIUGUGGDYRDJ-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.25
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one?
The IUPAC name of 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one (CID 126781695) is 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one.
What is the SMILES notation for 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one?
The canonical SMILES for 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one is CC1CSCCN1C(=O)CC(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one?
The InChIKey is XYWIUGUGGDYRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c1-6-5-14-3-2-12(6)7(13)4-8(9,10)11/h6H,2-5H2,1H3.
What are the key properties of 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one?
3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one has a molecular weight of 227.25 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-1-(3-methylthiomorpholin-4-yl)propan-1-one is sourced from PubChem (CID 126781695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).