2-isothiocyanato-2-methylpropane

• ChemBase ID: 260846
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: C(=NC(C)(C)C)=S
• Canonical SMILES: S=C=NC(C)(C)C
• InChI: InChI=1S/C5H9NS/c1-5(2,3)6-4-7/h1-3H3
• InChIKey: ZFWFRTVIIMTOLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-2-methylpropane
• IUPAC Traditional name: 2-isothiocyanato-2-methylpropane
• Synonyms: 2-isothiocyanato-2-methylpropane

Database IDs

• CAS Number: 590-42-1
• MDL Number: MFCD00004816
• PubChem SID: 164316756
• PubChem CID: 11544

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1236098
• LogD (pH = 7.4): 2.1236098
• Log P: 2.1236098
• Molar Refractivity: 35.1347 cm^3
• Polarizability: 13.834396 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 11 - 12°C
• Hydrophobicity(logP): 2.403

Product Information

• Purity: 95%