[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate

C11H9NOS — CID 88733506

IUPAC[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate
SMILESC=Cc1ccccc1C(=O)CSC#N
InChIInChI=1S/C11H9NOS/c1-2-9-5-3-4-6-10(9)11(13)7-14-8-12/h2-6H,1,7H2
InChIKeyHJEABUJGQHERTJ-UHFFFAOYSA-N
MW203.27 g/mol
LogP2.73
Rot. Bonds4

About [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate

[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate (PubChem CID 88733506) has the molecular formula C11H9NOS and a molecular weight of 203.27 g/mol. Its IUPAC name is [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate.

Molecular Properties

Compound Name[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate
PubChem CID88733506
Molecular FormulaC11H9NOS
Molecular Weight203.27 g/mol
Exact Mass203.04
IUPAC Name[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate
SMILESC=Cc1ccccc1C(=O)CSC#N
InChIInChI=1S/C11H9NOS/c1-2-9-5-3-4-6-10(9)11(13)7-14-8-12/h2-6H,1,7H2
InChIKeyHJEABUJGQHERTJ-UHFFFAOYSA-N
XLogP2.73
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 52.73
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 [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate?
The IUPAC name of [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate (CID 88733506) is [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate.
What is the SMILES notation for [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate?
The canonical SMILES for [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate is C=Cc1ccccc1C(=O)CSC#N.
What is the InChIKey of [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate?
The InChIKey is HJEABUJGQHERTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NOS/c1-2-9-5-3-4-6-10(9)11(13)7-14-8-12/h2-6H,1,7H2.
What are the key properties of [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate?
[2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate has a molecular weight of 203.27 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethenylphenyl)-2-oxoethyl] thiocyanate is sourced from PubChem (CID 88733506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).