ethyl 2-isothiocyanatopropanoate

• ChemBase ID: 28657
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: C(=NC(C(=O)OCC)C)=S
• Canonical SMILES: CC(C(=O)OCC)N=C=S
• InChI: InChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3
• InChIKey: ALJGYASQFZQQJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-isothiocyanatopropanoate
• IUPAC Traditional name: ethyl 2-isothiocyanatopropanoate
• Synonyms: Ethyl 2-isothiocyanatopropanoate

Database IDs

• MDL Number: MFCD00070636
• PubChem SID: 160991964
• PubChem CID: 142361

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6190996
• LogD (pH = 7.4): 1.6190996
• Log P: 1.6190996
• Molar Refractivity: 41.4253 cm^3
• Polarizability: 16.434708 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false