ethyl 2-isothiocyanato-3-phenylpropanoate

C12H13NO2S — CID 526510

IUPACethyl 2-isothiocyanato-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)N=C=S
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)11(13-9-16)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
InChIKeyYQTZICAZVVTABT-UHFFFAOYSA-N
MW235.31 g/mol
LogP2.26
Rot. Bonds5

About ethyl 2-isothiocyanato-3-phenylpropanoate

ethyl 2-isothiocyanato-3-phenylpropanoate (PubChem CID 526510) has the molecular formula C12H13NO2S and a molecular weight of 235.31 g/mol. Its IUPAC name is ethyl 2-isothiocyanato-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-isothiocyanato-3-phenylpropanoate
PubChem CID526510
Molecular FormulaC12H13NO2S
Molecular Weight235.31 g/mol
Exact Mass235.07
IUPAC Nameethyl 2-isothiocyanato-3-phenylpropanoate
SMILESCCOC(=O)C(Cc1ccccc1)N=C=S
InChIInChI=1S/C12H13NO2S/c1-2-15-12(14)11(13-9-16)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3
InChIKeyYQTZICAZVVTABT-UHFFFAOYSA-N
XLogP2.26
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 52.26
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-3-phenylpropanoate?
The IUPAC name of ethyl 2-isothiocyanato-3-phenylpropanoate (CID 526510) is ethyl 2-isothiocyanato-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-isothiocyanato-3-phenylpropanoate?
The canonical SMILES for ethyl 2-isothiocyanato-3-phenylpropanoate is CCOC(=O)C(Cc1ccccc1)N=C=S.
What is the InChIKey of ethyl 2-isothiocyanato-3-phenylpropanoate?
The InChIKey is YQTZICAZVVTABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2S/c1-2-15-12(14)11(13-9-16)8-10-6-4-3-5-7-10/h3-7,11H,2,8H2,1H3.
What are the key properties of ethyl 2-isothiocyanato-3-phenylpropanoate?
ethyl 2-isothiocyanato-3-phenylpropanoate has a molecular weight of 235.31 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-isothiocyanato-3-phenylpropanoate is sourced from PubChem (CID 526510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).