(4-fluorophenyl)methyl thiocyanate

C8H6FNS — CID 39388426

IUPAC(4-fluorophenyl)methyl thiocyanate
SMILESN#CSCc1ccc(F)cc1
InChIInChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
InChIKeyKNPKUMPACMQXGD-UHFFFAOYSA-N
MW167.21 g/mol
LogP2.54
Rot. Bonds2

About (4-fluorophenyl)methyl thiocyanate

(4-fluorophenyl)methyl thiocyanate (PubChem CID 39388426) has the molecular formula C8H6FNS and a molecular weight of 167.21 g/mol. Its IUPAC name is (4-fluorophenyl)methyl thiocyanate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl thiocyanate
PubChem CID39388426
Molecular FormulaC8H6FNS
Molecular Weight167.21 g/mol
Exact Mass167.02
IUPAC Name(4-fluorophenyl)methyl thiocyanate
SMILESN#CSCc1ccc(F)cc1
InChIInChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2
InChIKeyKNPKUMPACMQXGD-UHFFFAOYSA-N
XLogP2.54
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (4-fluorophenyl)methyl thiocyanate?
The IUPAC name of (4-fluorophenyl)methyl thiocyanate (CID 39388426) is (4-fluorophenyl)methyl thiocyanate.
What is the SMILES notation for (4-fluorophenyl)methyl thiocyanate?
The canonical SMILES for (4-fluorophenyl)methyl thiocyanate is N#CSCc1ccc(F)cc1.
What is the InChIKey of (4-fluorophenyl)methyl thiocyanate?
The InChIKey is KNPKUMPACMQXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6FNS/c9-8-3-1-7(2-4-8)5-11-6-10/h1-4H,5H2.
What are the key properties of (4-fluorophenyl)methyl thiocyanate?
(4-fluorophenyl)methyl thiocyanate has a molecular weight of 167.21 g/mol, XLogP of 2.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl thiocyanate is sourced from PubChem (CID 39388426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).