[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate

C11H10ClNO2S — CID 86062997

IUPAC[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate
SMILESCC(=O)OCC(SC#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c1-8(14)15-6-11(16-7-13)9-2-4-10(12)5-3-9/h2-5,11H,6H2,1H3
InChIKeyRHGWGJPLYMVGSE-UHFFFAOYSA-N
MW255.73 g/mol
LogP3.16
Rot. Bonds4

About [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate

[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate (PubChem CID 86062997) has the molecular formula C11H10ClNO2S and a molecular weight of 255.73 g/mol. Its IUPAC name is [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate.

Molecular Properties

Compound Name[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate
PubChem CID86062997
Molecular FormulaC11H10ClNO2S
Molecular Weight255.73 g/mol
Exact Mass255.01
IUPAC Name[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate
SMILESCC(=O)OCC(SC#N)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClNO2S/c1-8(14)15-6-11(16-7-13)9-2-4-10(12)5-3-9/h2-5,11H,6H2,1H3
InChIKeyRHGWGJPLYMVGSE-UHFFFAOYSA-N
XLogP3.16
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.73
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate 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 [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate?
The IUPAC name of [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate (CID 86062997) is [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate.
What is the SMILES notation for [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate?
The canonical SMILES for [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate is CC(=O)OCC(SC#N)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate?
The InChIKey is RHGWGJPLYMVGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2S/c1-8(14)15-6-11(16-7-13)9-2-4-10(12)5-3-9/h2-5,11H,6H2,1H3.
What are the key properties of [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate?
[2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate has a molecular weight of 255.73 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)-2-thiocyanatoethyl] acetate is sourced from PubChem (CID 86062997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).