2-isothiocyanato-N,N-dimethylacetamide

• ChemBase ID: 262092
• Molecular Formular: C5H8N2OS
• Molecular Mass: 144.19482
• Monoisotopic Mass: 144.03573389
• SMILES: C(=S)=NCC(=O)N(C)C
• Canonical SMILES: CN(C(=O)CN=C=S)C
• InChI: InChI=1S/C5H8N2OS/c1-7(2)5(8)3-6-4-9/h3H2,1-2H3
• InChIKey: LYUDHYFVCISADE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-N,N-dimethylacetamide
• IUPAC Traditional name: 2-isothiocyanato-N,N-dimethylacetamide
• Synonyms: 2-isothiocyanato-N,N-dimethylacetamide

Database IDs

• MDL Number: MFCD11639030
• PubChem SID: 164318002
• PubChem CID: 43310985

CALCULATED PROPERTIES

• Acid pKa: 17.859217
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.18804288
• LogD (pH = 7.4): 0.18804288
• Log P: 0.18804288
• Molar Refractivity: 39.0293 cm^3
• Polarizability: 15.031346 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.069

Product Information

• Purity: 95%