2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone

C15H18F3NO2S — CID 25303778

IUPAC2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone
SMILESCSCC(=O)N1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO2S/c1-22-10-14(20)19-5-6-21-13(9-19)8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3/t13-/m0/s1
InChIKeyCIQMFISTVWAWOB-ZDUSSCGKSA-N
MW333.38 g/mol
LogP2.84
Rot. Bonds4

About 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone

2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone (PubChem CID 25303778) has the molecular formula C15H18F3NO2S and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone
PubChem CID25303778
Molecular FormulaC15H18F3NO2S
Molecular Weight333.38 g/mol
Exact Mass333.10
IUPAC Name2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone
SMILESCSCC(=O)N1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C15H18F3NO2S/c1-22-10-14(20)19-5-6-21-13(9-19)8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3/t13-/m0/s1
InChIKeyCIQMFISTVWAWOB-ZDUSSCGKSA-N
XLogP2.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone (CID 25303778) is 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone is CSCC(=O)N1CCO[C@@H](Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone?
The InChIKey is CIQMFISTVWAWOB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H18F3NO2S/c1-22-10-14(20)19-5-6-21-13(9-19)8-11-3-2-4-12(7-11)15(16,17)18/h2-4,7,13H,5-6,8-10H2,1H3/t13-/m0/s1.
What are the key properties of 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone?
2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone has a molecular weight of 333.38 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[(2S)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 25303778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).