3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one

C16H20F3NO2S — CID 29217951

IUPAC3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one
SMILESCSCCC(=O)N1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO2S/c1-23-8-5-15(21)20-6-7-22-14(11-20)10-12-3-2-4-13(9-12)16(17,18)19/h2-4,9,14H,5-8,10-11H2,1H3/t14-/m1/s1
InChIKeyVCGDKDLEVJAEOJ-CQSZACIVSA-N
MW347.40 g/mol
LogP3.23
Rot. Bonds5

About 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one

3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one (PubChem CID 29217951) has the molecular formula C16H20F3NO2S and a molecular weight of 347.40 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one
PubChem CID29217951
Molecular FormulaC16H20F3NO2S
Molecular Weight347.40 g/mol
Exact Mass347.12
IUPAC Name3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one
SMILESCSCCC(=O)N1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C16H20F3NO2S/c1-23-8-5-15(21)20-6-7-22-14(11-20)10-12-3-2-4-13(9-12)16(17,18)19/h2-4,9,14H,5-8,10-11H2,1H3/t14-/m1/s1
InChIKeyVCGDKDLEVJAEOJ-CQSZACIVSA-N
XLogP3.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one (CID 29217951) is 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one is CSCCC(=O)N1CCO[C@H](Cc2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one?
The InChIKey is VCGDKDLEVJAEOJ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20F3NO2S/c1-23-8-5-15(21)20-6-7-22-14(11-20)10-12-3-2-4-13(9-12)16(17,18)19/h2-4,9,14H,5-8,10-11H2,1H3/t14-/m1/s1.
What are the key properties of 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one?
3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one has a molecular weight of 347.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[(2R)-2-[[3-(trifluoromethyl)phenyl]methyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 29217951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).