3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one

C20H20F3NO2S — CID 56763886

IUPAC3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-26-18)19(25)10-13-27-17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyZGQQSLAQMALADH-UHFFFAOYSA-N
MW395.45 g/mol
LogP4.79
Rot. Bonds5

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

3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one (PubChem CID 56763886) has the molecular formula C20H20F3NO2S and a molecular weight of 395.45 g/mol. Its IUPAC name is 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one.

Molecular Properties

Compound Name3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
PubChem CID56763886
Molecular FormulaC20H20F3NO2S
Molecular Weight395.45 g/mol
Exact Mass395.12
IUPAC Name3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one
SMILESO=C(CCSc1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C20H20F3NO2S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-26-18)19(25)10-13-27-17-4-2-1-3-5-17/h1-9,18H,10-14H2
InChIKeyZGQQSLAQMALADH-UHFFFAOYSA-N
XLogP4.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The IUPAC name of 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one (CID 56763886) is 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one.
What is the SMILES notation for 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The canonical SMILES for 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one is O=C(CCSc1ccccc1)N1CCOC(c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
The InChIKey is ZGQQSLAQMALADH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO2S/c21-20(22,23)16-8-6-15(7-9-16)18-14-24(11-12-26-18)19(25)10-13-27-17-4-2-1-3-5-17/h1-9,18H,10-14H2.
What are the key properties of 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one?
3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one has a molecular weight of 395.45 g/mol, XLogP of 4.79, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylsulfanyl-1-[2-[4-(trifluoromethyl)phenyl]morpholin-4-yl]propan-1-one is sourced from PubChem (CID 56763886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).