ethyl 2-isothiocyanato-2-phenylacetate

C11H11NO2S — CID 15811506

IUPACethyl 2-isothiocyanato-2-phenylacetate
SMILESCCOC(=O)C(N=C=S)c1ccccc1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10(12-8-15)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeySGAJVPQXVYYRGG-UHFFFAOYSA-N
MW221.28 g/mol
LogP2.39
Rot. Bonds4

About ethyl 2-isothiocyanato-2-phenylacetate

ethyl 2-isothiocyanato-2-phenylacetate (PubChem CID 15811506) has the molecular formula C11H11NO2S and a molecular weight of 221.28 g/mol. Its IUPAC name is ethyl 2-isothiocyanato-2-phenylacetate.

Molecular Properties

Compound Nameethyl 2-isothiocyanato-2-phenylacetate
PubChem CID15811506
Molecular FormulaC11H11NO2S
Molecular Weight221.28 g/mol
Exact Mass221.05
IUPAC Nameethyl 2-isothiocyanato-2-phenylacetate
SMILESCCOC(=O)C(N=C=S)c1ccccc1
InChIInChI=1S/C11H11NO2S/c1-2-14-11(13)10(12-8-15)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
InChIKeySGAJVPQXVYYRGG-UHFFFAOYSA-N
XLogP2.39
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-isothiocyanato-2-phenylacetate?
The IUPAC name of ethyl 2-isothiocyanato-2-phenylacetate (CID 15811506) is ethyl 2-isothiocyanato-2-phenylacetate.
What is the SMILES notation for ethyl 2-isothiocyanato-2-phenylacetate?
The canonical SMILES for ethyl 2-isothiocyanato-2-phenylacetate is CCOC(=O)C(N=C=S)c1ccccc1.
What is the InChIKey of ethyl 2-isothiocyanato-2-phenylacetate?
The InChIKey is SGAJVPQXVYYRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2S/c1-2-14-11(13)10(12-8-15)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3.
What are the key properties of ethyl 2-isothiocyanato-2-phenylacetate?
ethyl 2-isothiocyanato-2-phenylacetate has a molecular weight of 221.28 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isothiocyanato-2-phenylacetate is sourced from PubChem (CID 15811506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).