[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate

C9H5ClFNOS — CID 87604033

IUPAC[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSC(C=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H5ClFNOS/c10-7-2-1-6(3-8(7)11)9(4-13)14-5-12/h1-4,9H
InChIKeyZJTYKHXXJRGUNQ-UHFFFAOYSA-N
MW229.66 g/mol
LogP2.93
Rot. Bonds3

About [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate

[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate (PubChem CID 87604033) has the molecular formula C9H5ClFNOS and a molecular weight of 229.66 g/mol. Its IUPAC name is [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
PubChem CID87604033
Molecular FormulaC9H5ClFNOS
Molecular Weight229.66 g/mol
Exact Mass228.98
IUPAC Name[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate
SMILESN#CSC(C=O)c1ccc(Cl)c(F)c1
InChIInChI=1S/C9H5ClFNOS/c10-7-2-1-6(3-8(7)11)9(4-13)14-5-12/h1-4,9H
InChIKeyZJTYKHXXJRGUNQ-UHFFFAOYSA-N
XLogP2.93
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.66
LogP ≤ 52.93
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'}

Analyze [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate (CID 87604033) is [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate is N#CSC(C=O)c1ccc(Cl)c(F)c1.
What is the InChIKey of [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
The InChIKey is ZJTYKHXXJRGUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClFNOS/c10-7-2-1-6(3-8(7)11)9(4-13)14-5-12/h1-4,9H.
What are the key properties of [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate?
[1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate has a molecular weight of 229.66 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chloro-3-fluorophenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 87604033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).