(3-cyano-4-fluorophenyl) thiocyanate

C8H3FN2S — CID 18509275

IUPAC(3-cyano-4-fluorophenyl) thiocyanate
SMILESN#CSc1ccc(F)c(C#N)c1
InChIInChI=1S/C8H3FN2S/c9-8-2-1-7(12-5-11)3-6(8)4-10/h1-3H
InChIKeyHSTNUNSOGDIYMI-UHFFFAOYSA-N
MW178.19 g/mol
LogP2.27
Rot. Bonds1

About (3-cyano-4-fluorophenyl) thiocyanate

(3-cyano-4-fluorophenyl) thiocyanate (PubChem CID 18509275) has the molecular formula C8H3FN2S and a molecular weight of 178.19 g/mol. Its IUPAC name is (3-cyano-4-fluorophenyl) thiocyanate.

Molecular Properties

Compound Name(3-cyano-4-fluorophenyl) thiocyanate
PubChem CID18509275
Molecular FormulaC8H3FN2S
Molecular Weight178.19 g/mol
Exact Mass178.00
IUPAC Name(3-cyano-4-fluorophenyl) thiocyanate
SMILESN#CSc1ccc(F)c(C#N)c1
InChIInChI=1S/C8H3FN2S/c9-8-2-1-7(12-5-11)3-6(8)4-10/h1-3H
InChIKeyHSTNUNSOGDIYMI-UHFFFAOYSA-N
XLogP2.27
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (3-cyano-4-fluorophenyl) thiocyanate?
The IUPAC name of (3-cyano-4-fluorophenyl) thiocyanate (CID 18509275) is (3-cyano-4-fluorophenyl) thiocyanate.
What is the SMILES notation for (3-cyano-4-fluorophenyl) thiocyanate?
The canonical SMILES for (3-cyano-4-fluorophenyl) thiocyanate is N#CSc1ccc(F)c(C#N)c1.
What is the InChIKey of (3-cyano-4-fluorophenyl) thiocyanate?
The InChIKey is HSTNUNSOGDIYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3FN2S/c9-8-2-1-7(12-5-11)3-6(8)4-10/h1-3H.
What are the key properties of (3-cyano-4-fluorophenyl) thiocyanate?
(3-cyano-4-fluorophenyl) thiocyanate has a molecular weight of 178.19 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyano-4-fluorophenyl) thiocyanate is sourced from PubChem (CID 18509275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).