[(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate

C25H22FNO2S — CID 46220731

IUPAC[(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C25H22FNO2S/c26-21-13-11-19(12-14-21)24-23(18-7-3-1-4-8-18)25(28,20-9-5-2-6-10-20)15-22(29-24)16-30-17-27/h1-14,22-24,28H,15-16H2/t22-,23-,24-,25-/m0/s1
InChIKeyLKLSPOXUXUIYBW-QORCZRPOSA-N
MW419.52 g/mol
LogP5.54
Rot. Bonds5

About [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate

[(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate (PubChem CID 46220731) has the molecular formula C25H22FNO2S and a molecular weight of 419.52 g/mol. Its IUPAC name is [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate
PubChem CID46220731
Molecular FormulaC25H22FNO2S
Molecular Weight419.52 g/mol
Exact Mass419.14
IUPAC Name[(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C25H22FNO2S/c26-21-13-11-19(12-14-21)24-23(18-7-3-1-4-8-18)25(28,20-9-5-2-6-10-20)15-22(29-24)16-30-17-27/h1-14,22-24,28H,15-16H2/t22-,23-,24-,25-/m0/s1
InChIKeyLKLSPOXUXUIYBW-QORCZRPOSA-N
XLogP5.54
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate (CID 46220731) is [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate is N#CSC[C@@H]1C[C@](O)(c2ccccc2)[C@@H](c2ccccc2)[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate?
The InChIKey is LKLSPOXUXUIYBW-QORCZRPOSA-N. The full InChI is InChI=1S/C25H22FNO2S/c26-21-13-11-19(12-14-21)24-23(18-7-3-1-4-8-18)25(28,20-9-5-2-6-10-20)15-22(29-24)16-30-17-27/h1-14,22-24,28H,15-16H2/t22-,23-,24-,25-/m0/s1.
What are the key properties of [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate?
[(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate has a molecular weight of 419.52 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S,6R)-6-(4-fluorophenyl)-4-hydroxy-4,5-diphenyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 46220731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).