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

C14H16FNO2S — CID 42599216

IUPAC[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate
SMILESC[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO2S/c1-14(17)6-12(8-19-9-16)18-13(7-14)10-2-4-11(15)5-3-10/h2-5,12-13,17H,6-8H2,1H3/t12-,13+,14-/m0/s1
InChIKeyHWEZADQPZOJSED-MJBXVCDLSA-N
MW281.35 g/mol
LogP3.01
Rot. Bonds3

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

[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate (PubChem CID 42599216) has the molecular formula C14H16FNO2S and a molecular weight of 281.35 g/mol. Its IUPAC name is [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate
PubChem CID42599216
Molecular FormulaC14H16FNO2S
Molecular Weight281.35 g/mol
Exact Mass281.09
IUPAC Name[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate
SMILESC[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(F)cc2)C1
InChIInChI=1S/C14H16FNO2S/c1-14(17)6-12(8-19-9-16)18-13(7-14)10-2-4-11(15)5-3-10/h2-5,12-13,17H,6-8H2,1H3/t12-,13+,14-/m0/s1
InChIKeyHWEZADQPZOJSED-MJBXVCDLSA-N
XLogP3.01
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.35
LogP ≤ 53.01
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)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate (CID 42599216) is [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate is C[C@]1(O)C[C@@H](CSC#N)O[C@@H](c2ccc(F)cc2)C1.
What is the InChIKey of [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate?
The InChIKey is HWEZADQPZOJSED-MJBXVCDLSA-N. The full InChI is InChI=1S/C14H16FNO2S/c1-14(17)6-12(8-19-9-16)18-13(7-14)10-2-4-11(15)5-3-10/h2-5,12-13,17H,6-8H2,1H3/t12-,13+,14-/m0/s1.
What are the key properties of [(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate?
[(2S,4R,6R)-6-(4-fluorophenyl)-4-hydroxy-4-methyloxan-2-yl]methyl thiocyanate has a molecular weight of 281.35 g/mol, XLogP of 3.01, 3 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-methyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 42599216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).