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

C19H18FNO2S — CID 46224072

IUPAC[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C19H18FNO2S/c20-16-8-6-14(7-9-16)18-11-19(22,15-4-2-1-3-5-15)10-17(23-18)12-24-13-21/h1-9,17-18,22H,10-12H2/t17-,18+,19-/m0/s1
InChIKeyWAMFUOJWQQDDMD-OTWHNJEPSA-N
MW343.42 g/mol
LogP4.15
Rot. Bonds4

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

[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate (PubChem CID 46224072) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate
PubChem CID46224072
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C19H18FNO2S/c20-16-8-6-14(7-9-16)18-11-19(22,15-4-2-1-3-5-15)10-17(23-18)12-24-13-21/h1-9,17-18,22H,10-12H2/t17-,18+,19-/m0/s1
InChIKeyWAMFUOJWQQDDMD-OTWHNJEPSA-N
XLogP4.15
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.15
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,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate (CID 46224072) is [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate is N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
The InChIKey is WAMFUOJWQQDDMD-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H18FNO2S/c20-16-8-6-14(7-9-16)18-11-19(22,15-4-2-1-3-5-15)10-17(23-18)12-24-13-21/h1-9,17-18,22H,10-12H2/t17-,18+,19-/m0/s1.
What are the key properties of [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate has a molecular weight of 343.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 46224072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).