thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone

C12H12F3NO2S — CID 116609647

IUPACthiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)C1CSCCN1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)18-9-3-1-2-8(6-9)11(17)10-7-19-5-4-16-10/h1-3,6,10,16H,4-5,7H2
InChIKeyTZJQMXLGDGTUPX-UHFFFAOYSA-N
MW291.29 g/mol
LogP2.47
Rot. Bonds3

About thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone

thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 116609647) has the molecular formula C12H12F3NO2S and a molecular weight of 291.29 g/mol. Its IUPAC name is thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Namethiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID116609647
Molecular FormulaC12H12F3NO2S
Molecular Weight291.29 g/mol
Exact Mass291.05
IUPAC Namethiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1cccc(OC(F)(F)F)c1)C1CSCCN1
InChIInChI=1S/C12H12F3NO2S/c13-12(14,15)18-9-3-1-2-8(6-9)11(17)10-7-19-5-4-16-10/h1-3,6,10,16H,4-5,7H2
InChIKeyTZJQMXLGDGTUPX-UHFFFAOYSA-N
XLogP2.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-fluorophenyl)-thiomorpholin-3-ylmethanone
CID 116609632
(3-cyclobutylphenyl)-thiomorpholin-3-ylmethanone
CID 114607772
2-thiomorpholin-3-yl-N-[3-(trifluoromethoxy)phenyl]acetamide
CID 66420618
1,4-diazabicyclo[2.2.2]octan-2-yl-[3-(trifluoromethoxy)phenyl]methanone
CID 79960181
(4-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63409770
(2-aminocyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116579967
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
3-[3-(trifluoromethoxy)benzoyl]cyclohexan-1-one
CID 107104941
(5-methylthiophen-3-yl)-thiomorpholin-3-ylmethanone
CID 116609720
(1-methylcyclohexyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 106829575
(9-methyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-[3-(trifluoromethoxy)phenyl]methanone
CID 171949229

Frequently Asked Questions

What is the IUPAC name of thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone (CID 116609647) is thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone is O=C(c1cccc(OC(F)(F)F)c1)C1CSCCN1.
What is the InChIKey of thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is TZJQMXLGDGTUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO2S/c13-12(14,15)18-9-3-1-2-8(6-9)11(17)10-7-19-5-4-16-10/h1-3,6,10,16H,4-5,7H2.
What are the key properties of thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone?
thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 291.29 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-3-yl-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 116609647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).