2-methylpropanecarbonyl isothiocyanate

• ChemBase ID: 261946
• Molecular Formular: C5H7NOS
• Molecular Mass: 129.18018
• Monoisotopic Mass: 129.02483485
• SMILES: C(=NC(=O)C(C)C)=S
• Canonical SMILES: CC(C(=O)N=C=S)C
• InChI: InChI=1S/C5H7NOS/c1-4(2)5(7)6-3-8/h4H,1-2H3
• InChIKey: KXQHWLLLJQDSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropanecarbonyl isothiocyanate
• IUPAC Traditional name: 2-methylpropanecarbonyl isothiocyanate
• Synonyms: 2-methylpropanecarbonyl isothiocyanate

Database IDs

• MDL Number: MFCD09048509
• PubChem SID: 164317856
• PubChem CID: 12760169

CALCULATED PROPERTIES

• Acid pKa: 19.570465
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6260011
• LogD (pH = 7.4): 1.6260011
• Log P: 1.6260011
• Molar Refractivity: 34.9997 cm^3
• Polarizability: 13.891092 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.818

Product Information

• Purity: 95%