[1-(4-fluorophenyl)-2-oxoethyl] thiocyanate

C9H6FNOS — CID 87617316

IUPAC[1-(4-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSC(C=O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNOS/c10-8-3-1-7(2-4-8)9(5-12)13-6-11/h1-5,9H
InChIKeyPMIGOPGCERZHHO-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.28
Rot. Bonds3

About [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate

[1-(4-fluorophenyl)-2-oxoethyl] thiocyanate (PubChem CID 87617316) has the molecular formula C9H6FNOS and a molecular weight of 195.22 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-2-oxoethyl] thiocyanate
PubChem CID87617316
Molecular FormulaC9H6FNOS
Molecular Weight195.22 g/mol
Exact Mass195.02
IUPAC Name[1-(4-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSC(C=O)c1ccc(F)cc1
InChIInChI=1S/C9H6FNOS/c10-8-3-1-7(2-4-8)9(5-12)13-6-11/h1-5,9H
InChIKeyPMIGOPGCERZHHO-UHFFFAOYSA-N
XLogP2.28
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate (CID 87617316) is [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate is N#CSC(C=O)c1ccc(F)cc1.
What is the InChIKey of [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is PMIGOPGCERZHHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FNOS/c10-8-3-1-7(2-4-8)9(5-12)13-6-11/h1-5,9H.
What are the key properties of [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate?
[1-(4-fluorophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 195.22 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 87617316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).