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

C19H19NO2S — CID 46224070

IUPAC[(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1
InChIInChI=1S/C19H19NO2S/c20-14-23-13-17-11-19(21,16-9-5-2-6-10-16)12-18(22-17)15-7-3-1-4-8-15/h1-10,17-18,21H,11-13H2/t17-,18+,19-/m0/s1
InChIKeyWIEIKACUUNKAQD-OTWHNJEPSA-N
MW325.43 g/mol
LogP4.01
Rot. Bonds4

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

[(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate (PubChem CID 46224070) has the molecular formula C19H19NO2S and a molecular weight of 325.43 g/mol. Its IUPAC name is [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate
PubChem CID46224070
Molecular FormulaC19H19NO2S
Molecular Weight325.43 g/mol
Exact Mass325.11
IUPAC Name[(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate
SMILESN#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1
InChIInChI=1S/C19H19NO2S/c20-14-23-13-17-11-19(21,16-9-5-2-6-10-16)12-18(22-17)15-7-3-1-4-8-15/h1-10,17-18,21H,11-13H2/t17-,18+,19-/m0/s1
InChIKeyWIEIKACUUNKAQD-OTWHNJEPSA-N
XLogP4.01
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.43
LogP ≤ 54.01
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)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate (CID 46224070) is [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate is N#CSC[C@@H]1C[C@@](O)(c2ccccc2)C[C@H](c2ccccc2)O1.
What is the InChIKey of [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate?
The InChIKey is WIEIKACUUNKAQD-OTWHNJEPSA-N. The full InChI is InChI=1S/C19H19NO2S/c20-14-23-13-17-11-19(21,16-9-5-2-6-10-16)12-18(22-17)15-7-3-1-4-8-15/h1-10,17-18,21H,11-13H2/t17-,18+,19-/m0/s1.
What are the key properties of [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate?
[(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate has a molecular weight of 325.43 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,6R)-4-hydroxy-4,6-diphenyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 46224070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).