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

C19H18FNO2S — CID 54612774

IUPAC[6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate
SMILESN#CSCC1CC(O)(c2ccccc2)CC(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
InChIKeyWAMFUOJWQQDDMD-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.15
Rot. Bonds4

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

[6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate (PubChem CID 54612774) has the molecular formula C19H18FNO2S and a molecular weight of 343.42 g/mol. Its IUPAC name is [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate.

Molecular Properties

Compound Name[6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate
PubChem CID54612774
Molecular FormulaC19H18FNO2S
Molecular Weight343.42 g/mol
Exact Mass343.10
IUPAC Name[6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate
SMILESN#CSCC1CC(O)(c2ccccc2)CC(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
InChIKeyWAMFUOJWQQDDMD-UHFFFAOYSA-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 [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
The IUPAC name of [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate (CID 54612774) is [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate.
What is the SMILES notation for [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
The canonical SMILES for [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate is N#CSCC1CC(O)(c2ccccc2)CC(c2ccc(F)cc2)O1.
What is the InChIKey of [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
The InChIKey is WAMFUOJWQQDDMD-UHFFFAOYSA-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.
What are the key properties of [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate?
[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 [6-(4-fluorophenyl)-4-hydroxy-4-phenyloxan-2-yl]methyl thiocyanate is sourced from PubChem (CID 54612774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).