ethyl 3-isothiocyanatopropanoate

• ChemBase ID: 51959
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: C(=O)(CCN=C=S)OCC
• Canonical SMILES: CCOC(=O)CCN=C=S
• InChI: InChI=1S/C6H9NO2S/c1-2-9-6(8)3-4-7-5-10/h2-4H2,1H3
• InChIKey: UPTRONYNXNYITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-isothiocyanatopropanoate
• IUPAC Traditional name: ethyl 3-isothiocyanatopropanoate
• Synonyms: Ethyl 3-isothiocyanatopropionate

Database IDs

• CAS Number: 17126-62-4
• MDL Number: MFCD00041130
• PubChem SID: 162056722
• PubChem CID: 526514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2873482
• LogD (pH = 7.4): 1.2873482
• Log P: 1.2873482
• Molar Refractivity: 41.6308 cm^3
• Polarizability: 16.434343 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 76°C/8mm
• Density: 1.12

Safety Information

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

Product Information

• Purity: 98%