4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile

C19H16F3NOS — CID 138978973

IUPAC4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile
SMILESCC[C@H](c1ccc(C#N)cc1)[C@H](SC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C19H16F3NOS/c1-2-16(14-10-8-13(12-23)9-11-14)18(25-19(20,21)22)17(24)15-6-4-3-5-7-15/h3-11,16,18H,2H2,1H3/t16-,18+/m1/s1
InChIKeyQXKRITYOZZMEPL-AEFFLSMTSA-N
MW363.40 g/mol
LogP5.56
Rot. Bonds6

About 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile

4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile (PubChem CID 138978973) has the molecular formula C19H16F3NOS and a molecular weight of 363.40 g/mol. Its IUPAC name is 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile
PubChem CID138978973
Molecular FormulaC19H16F3NOS
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile
SMILESCC[C@H](c1ccc(C#N)cc1)[C@H](SC(F)(F)F)C(=O)c1ccccc1
InChIInChI=1S/C19H16F3NOS/c1-2-16(14-10-8-13(12-23)9-11-14)18(25-19(20,21)22)17(24)15-6-4-3-5-7-15/h3-11,16,18H,2H2,1H3/t16-,18+/m1/s1
InChIKeyQXKRITYOZZMEPL-AEFFLSMTSA-N
XLogP5.56
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.40
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile?
The IUPAC name of 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile (CID 138978973) is 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile.
What is the SMILES notation for 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile?
The canonical SMILES for 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile is CC[C@H](c1ccc(C#N)cc1)[C@H](SC(F)(F)F)C(=O)c1ccccc1.
What is the InChIKey of 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile?
The InChIKey is QXKRITYOZZMEPL-AEFFLSMTSA-N. The full InChI is InChI=1S/C19H16F3NOS/c1-2-16(14-10-8-13(12-23)9-11-14)18(25-19(20,21)22)17(24)15-6-4-3-5-7-15/h3-11,16,18H,2H2,1H3/t16-,18+/m1/s1.
What are the key properties of 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile?
4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile has a molecular weight of 363.40 g/mol, XLogP of 5.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-1-oxo-1-phenyl-2-(trifluoromethylsulfanyl)pentan-3-yl]benzonitrile is sourced from PubChem (CID 138978973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).