4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one

C23H22F4O3S — CID 157420887

About 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one

4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one (PubChem CID 157420887) has the molecular formula C23H22F4O3S and a molecular weight of 454.49 g/mol. Its IUPAC name is 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one.

Molecular Properties

• Compound Name: 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
• PubChem CID: 157420887
• Molecular Formula: C23H22F4O3S
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.12
• IUPAC Name: 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one
• SMILES: C[C@H]1OCC(CC(=S)CC(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F
• InChI: InChI=1S/C23H22F4O3S/c1-14-20(21(29)23(25,26)27)22(13-30-14,17-9-5-6-10-18(17)24)12-16(31)11-19(28)15-7-3-2-4-8-15/h2-10,14,20-21,29H,11-13H2,1H3/t14-,20+,21?,22?/m1/s1
• InChIKey: WLVHKXFVRFWPRU-UKBVYQIRSA-N
• XLogP: 5.05
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?

The IUPAC name of 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one (CID 157420887) is 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one.

What is the SMILES notation for 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?

The canonical SMILES for 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one is C[C@H]1OCC(CC(=S)CC(=O)c2ccccc2)(c2ccccc2F)[C@@H]1C(O)C(F)(F)F.

What is the InChIKey of 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?

The InChIKey is WLVHKXFVRFWPRU-UKBVYQIRSA-N. The full InChI is InChI=1S/C23H22F4O3S/c1-14-20(21(29)23(25,26)27)22(13-30-14,17-9-5-6-10-18(17)24)12-16(31)11-19(28)15-7-3-2-4-8-15/h2-10,14,20-21,29H,11-13H2,1H3/t14-,20+,21?,22?/m1/s1.

What are the key properties of 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one?

4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one has a molecular weight of 454.49 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,5R)-3-(2-fluorophenyl)-5-methyl-4-(2,2,2-trifluoro-1-hydroxyethyl)oxolan-3-yl]-1-phenyl-3-sulfanylidenebutan-1-one is sourced from PubChem (CID 157420887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).