ethyl 2-isothiocyanato-3-phenylpropanoate

• ChemBase ID: 28659
• Molecular Formular: C12H13NO2S
• Molecular Mass: 235.30212
• Monoisotopic Mass: 235.06669966
• SMILES: C(=NC(C(=O)OCC)Cc1ccccc1)=S
• Canonical SMILES: CCOC(=O)C(Cc1ccccc1)N=C=S
• InChI: 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
• InChIKey: YQTZICAZVVTABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanato-3-phenylpropanoate
• IUPAC Traditional name: ethyl 2-isothiocyanato-3-phenylpropanoate
• Synonyms: Ethyl 2-isothiocyanato-3-phenylpropanoate

Database IDs

• MDL Number: MFCD08282678
• PubChem SID: 160991966
• PubChem CID: 526510

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.275426
• LogD (pH = 7.4): 3.275426
• Log P: 3.275426
• Molar Refractivity: 66.0443 cm^3
• Polarizability: 26.017942 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false