1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone

C8H12F3NOS — CID 115634505

IUPAC1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
SMILESCC1SCCN(C(=O)C(F)(F)F)C1C
InChIInChI=1S/C8H12F3NOS/c1-5-6(2)14-4-3-12(5)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyAVMHATAGHIIHQX-UHFFFAOYSA-N
MW227.25 g/mol
LogP1.90
Rot. Bonds

About 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone

1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone (PubChem CID 115634505) has the molecular formula C8H12F3NOS and a molecular weight of 227.25 g/mol. Its IUPAC name is 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
PubChem CID115634505
Molecular FormulaC8H12F3NOS
Molecular Weight227.25 g/mol
Exact Mass227.06
IUPAC Name1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
SMILESCC1SCCN(C(=O)C(F)(F)F)C1C
InChIInChI=1S/C8H12F3NOS/c1-5-6(2)14-4-3-12(5)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3
InChIKeyAVMHATAGHIIHQX-UHFFFAOYSA-N
XLogP1.90
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
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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Related Compounds

2,2-Difluoro-1-thiomorpholin-4-ylbutan-1-one
CID 68248729
2,2-Difluoro-1-thiomorpholin-4-ylpropan-1-one
CID 89027809
N-methyl-N-propan-2-yl-3-(trifluoromethylsulfanyl)propanamide
CID 130417386
2-Methyl-3-athyl-4-acetylthiomorpholin
CID 12517847
2-(1,1,2,2,3,3,3-Heptafluoropropylsulfanyl)-1-(4-methylpiperazin-1-yl)ethanone
CID 21206559
N,N-diethyl-2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)acetamide
CID 21235246
2-(1,1,2,2,3,3,3-heptafluoropropylsulfanyl)-N,N-dipropylacetamide
CID 21235247
1-(2-Methylpiperidin-1-yl)-2-(trifluoromethylsulfanyl)ethanone
CID 45815983
2,2,2-Trifluoro-1-thiomorpholin-4-ylethanone
CID 62727859
2,2,2-trifluoro-N-methyl-N-(thiolan-3-yl)acetamide
CID 64592249
2,2,2-Trifluoro-1-(3-methylthiomorpholin-4-yl)ethanone
CID 64592649
1-(2,6-Dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone
CID 64592651

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone (CID 115634505) is 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone is CC1SCCN(C(=O)C(F)(F)F)C1C.
What is the InChIKey of 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
The InChIKey is AVMHATAGHIIHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F3NOS/c1-5-6(2)14-4-3-12(5)7(13)8(9,10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone?
1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone has a molecular weight of 227.25 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylthiomorpholin-4-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 115634505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).