ethyl (2S)-2-isothiocyanatopropanoate

• ChemBase ID: 51958
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: C(=O)([C@H](C)N=C=S)OCC
• Canonical SMILES: C[C@@H](C(=O)OCC)N=C=S
• InChI: InChI=1S/C6H9NO2S/c1-3-9-6(8)5(2)7-4-10/h5H,3H2,1-2H3/t5-/m0/s1
• InChIKey: ALJGYASQFZQQJX-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-isothiocyanatopropanoate
• IUPAC Traditional name: ethyl (2S)-2-isothiocyanatopropanoate
• Synonyms: Ethyl L-2-isothiocyanatopropionate

Database IDs

• CAS Number: 39574-16-8
• MDL Number: MFCD09025691
• PubChem SID: 162056721
• PubChem CID: 7018178

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

Physical Property

• Boiling Point: 44°C/1.5mm
• Density: 1.09

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false