methyl 2-isothiocyanatopropanoate

• ChemBase ID: 58927
• Molecular Formular: C5H7NO2S
• Molecular Mass: 145.17958
• Monoisotopic Mass: 145.01974947
• SMILES: C(=NC(C(=O)OC)C)=S
• Canonical SMILES: CC(C(=O)OC)N=C=S
• InChI: InChI=1S/C5H7NO2S/c1-4(6-3-9)5(7)8-2/h4H,1-2H3
• InChIKey: LFRBLTIOKKCLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-isothiocyanatopropanoate
• IUPAC Traditional name: methyl 2-isothiocyanatopropanoate
• Synonyms: Methyl N-(thioxomethylene)alaninate; methyl 2-isothiocyanatopropanoate

Database IDs

• CAS Number: 21055-39-0; 26349-75-7
• MDL Number: MFCD01632597
• PubChem SID: 162063690
• PubChem CID: 2733639

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2622917
• LogD (pH = 7.4): 1.2622917
• Log P: 1.2622917
• Molar Refractivity: 36.6767 cm^3
• Polarizability: 14.600552 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.254

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%