(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one

C27H26F3NO2S — CID 58109292

About (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one (PubChem CID 58109292) has the molecular formula C27H26F3NO2S and a molecular weight of 485.57 g/mol. Its IUPAC name is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one
• PubChem CID: 58109292
• Molecular Formula: C27H26F3NO2S
• Molecular Weight: 485.57 g/mol
• Exact Mass: 485.16
• IUPAC Name: (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one
• SMILES: CSCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1
• InChI: InChI=1S/C27H26F3NO2S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)31-15-13-27(14-16-34-2,33-26(31)32)21-7-9-22(28)10-8-21/h3-12,17-18H,13-16H2,1-2H3/t18-,27-/m0/s1
• InChIKey: VBBVXSDVBKDBQT-MYUZEXMDSA-N
• XLogP: 7.32
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	485.57
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one?

The IUPAC name of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one (CID 58109292) is (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one.

What is the SMILES notation for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one?

The canonical SMILES for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one is CSCC[C@]1(c2ccc(F)cc2)CCN([C@@H](C)c2ccc(-c3ccc(F)cc3F)cc2)C(=O)O1.

What is the InChIKey of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one?

The InChIKey is VBBVXSDVBKDBQT-MYUZEXMDSA-N. The full InChI is InChI=1S/C27H26F3NO2S/c1-18(19-3-5-20(6-4-19)24-12-11-23(29)17-25(24)30)31-15-13-27(14-16-34-2,33-26(31)32)21-7-9-22(28)10-8-21/h3-12,17-18H,13-16H2,1-2H3/t18-,27-/m0/s1.

What are the key properties of (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one?

(6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one has a molecular weight of 485.57 g/mol, XLogP of 7.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-3-[(1S)-1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(2-methylsulfanylethyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 58109292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).