2-isothiocyanato-2-methylbutane

• ChemBase ID: 86958
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: N(=C=S)C(CC)(C)C
• Canonical SMILES: CCC(N=C=S)(C)C
• InChI: InChI=1S/C6H11NS/c1-4-6(2,3)7-5-8/h4H2,1-3H3
• InChIKey: PUKGVWIYLYUQBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-2-methylbutane
• IUPAC Traditional name: 2-isothiocyanato-2-methylbutane
• Synonyms: tert-pentyl isothiocyanate

Database IDs

• CAS Number: 597-97-7
• MDL Number: MFCD00046814
• PubChem SID: 162074074
• PubChem CID: 11105389

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.646132
• LogD (pH = 7.4): 2.646132
• Log P: 2.646132
• Molar Refractivity: 39.6587 cm^3
• Polarizability: 15.680977 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true