[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate

C16H10FNOS — CID 139188060

IUPAC[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate
SMILESN#CS/C(=C\C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H10FNOS/c17-14-8-6-13(7-9-14)16(20-11-18)10-15(19)12-4-2-1-3-5-12/h1-10H/b16-10-
InChIKeyVUZYMHPAKAFZAY-YBEGLDIGSA-N
MW283.33 g/mol
LogP4.26
Rot. Bonds4

About [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate

[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate (PubChem CID 139188060) has the molecular formula C16H10FNOS and a molecular weight of 283.33 g/mol. Its IUPAC name is [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate.

Molecular Properties

Compound Name[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate
PubChem CID139188060
Molecular FormulaC16H10FNOS
Molecular Weight283.33 g/mol
Exact Mass283.05
IUPAC Name[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate
SMILESN#CS/C(=C\C(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C16H10FNOS/c17-14-8-6-13(7-9-14)16(20-11-18)10-15(19)12-4-2-1-3-5-12/h1-10H/b16-10-
InChIKeyVUZYMHPAKAFZAY-YBEGLDIGSA-N
XLogP4.26
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate?
The IUPAC name of [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate (CID 139188060) is [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate.
What is the SMILES notation for [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate?
The canonical SMILES for [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate is N#CS/C(=C\C(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate?
The InChIKey is VUZYMHPAKAFZAY-YBEGLDIGSA-N. The full InChI is InChI=1S/C16H10FNOS/c17-14-8-6-13(7-9-14)16(20-11-18)10-15(19)12-4-2-1-3-5-12/h1-10H/b16-10-.
What are the key properties of [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate?
[(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate has a molecular weight of 283.33 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-(4-fluorophenyl)-3-oxo-3-phenylprop-1-enyl] thiocyanate is sourced from PubChem (CID 139188060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).