2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one

C12H12F3NO2S — CID 10661222

IUPAC2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one
SMILESO=C1NCCOC1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-11-10(17)16-4-5-18-11/h1-3,6,11H,4-5,7H2,(H,16,17)
InChIKeyBVJYXEXXFVJPCR-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.41
Rot. Bonds3

About 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one

2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one (PubChem CID 10661222) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one.

Molecular Properties

Compound Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one
PubChem CID10661222
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Name2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one
SMILESO=C1NCCOC1SCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-11-10(17)16-4-5-18-11/h1-3,6,11H,4-5,7H2,(H,16,17)
InChIKeyBVJYXEXXFVJPCR-UHFFFAOYSA-N
XLogP2.41
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3,5-dimethylphenyl)methylsulfanyl]-N-(2-methoxyethyl)acetamide
CID 3120116
2-(benzylthio)-N-[3-(4-morpholinyl)propyl]acetamide
CID 2986818
2-[(4-Fluorobenzyl)sulfanyl]-1-(morpholin-4-yl)ethanone
CID 5045199
2-[3-(Trifluoromethyl)phenyl]sulfanylmorpholin-3-one
CID 10826366
2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 2725855
2-[(3-Fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
CID 4086807
2-[(2-Fluorophenyl)methylsulfanyl]-1-morpholin-4-ylethanone
CID 4281205
[4-Oxo-2-[3-(trifluoromethyl)phenyl]-1,3-thiazolidin-5-yl] morpholine-4-carboxylate
CID 88249117
6-[2-[3-(Trifluoromethyl)phenyl]sulfanylpropan-2-yl]morpholin-3-one
CID 91440785
(3R)-3-(2,2-dimethylpropoxy)-4-[2-[(2,4,5-trifluorophenyl)methylsulfanyl]acetyl]piperazin-2-one
CID 169914067
(2S,6R)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003792
(2R,6R)-2,6-dimethyl-N-[2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]ethyl]morpholine-4-carboxamide
CID 7003793

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one?
The IUPAC name of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one (CID 10661222) is 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one.
What is the SMILES notation for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one?
The canonical SMILES for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one is O=C1NCCOC1SCc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one?
The InChIKey is BVJYXEXXFVJPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)9-3-1-2-8(6-9)7-19-11-10(17)16-4-5-18-11/h1-3,6,11H,4-5,7H2,(H,16,17).
What are the key properties of 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one?
2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one has a molecular weight of 291.29 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]morpholin-3-one is sourced from PubChem (CID 10661222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).