2-isothiocyanato-3-methylbutane

• ChemBase ID: 51993
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: CC(C(C)C)N=C=S
• Canonical SMILES: CC(C(C)C)N=C=S
• InChI: InChI=1S/C6H11NS/c1-5(2)6(3)7-4-8/h5-6H,1-3H3
• InChIKey: YAVRRVJBEIYPRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanato-3-methylbutane
• IUPAC Traditional name: 2-isothiocyanato-3-methylbutane
• Synonyms: 3-Methyl-2-butyl isothiocyanate

Database IDs

• CAS Number: 201224-92-2
• MDL Number: MFCD00060388
• PubChem SID: 162056756
• PubChem CID: 538342

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7305284
• LogD (pH = 7.4): 2.7305284
• Log P: 2.7305284
• Molar Refractivity: 39.4921 cm^3
• Polarizability: 15.6808815 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-167°C
• Density: 0.93

Safety Information

• Storage Warning: IRRITANT-HARMFUL
• TSCA Listed: false

Product Information

• Purity: 99%