2,2-dimethylpropanecarbonyl isothiocyanate

• ChemBase ID: 251412
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: C(=O)(N=C=S)C(C)(C)C
• Canonical SMILES: S=C=NC(=O)C(C)(C)C
• InChI: InChI=1S/C6H9NOS/c1-6(2,3)5(8)7-4-9/h1-3H3
• InChIKey: FJZRSVQOVMQGBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropanecarbonyl isothiocyanate
• IUPAC Traditional name: 2,2-dimethylpropanecarbonyl isothiocyanate
• Synonyms: 2,2-dimethylpropanecarbonyl isothiocyanate

Database IDs

• MDL Number: MFCD09734773
• PubChem SID: 164307322
• PubChem CID: 11040808

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1820154
• LogD (pH = 7.4): 2.1820154
• Log P: 2.1820154
• Molar Refractivity: 39.5007 cm^3
• Polarizability: 15.732323 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.217

Product Information

• Purity: 95%