1-isothiocyanato-3-methylbutane

• ChemBase ID: 51992
• Molecular Formular: C6H11NS
• Molecular Mass: 129.22324
• Monoisotopic Mass: 129.06122036
• SMILES: C(CC(C)C)N=C=S
• Canonical SMILES: CC(CCN=C=S)C
• InChI: InChI=1S/C6H11NS/c1-6(2)3-4-7-5-8/h6H,3-4H2,1-2H3
• InChIKey: JATNWMBUDXLMEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methylbutane
• IUPAC Traditional name: 1-isothiocyanato-3-methylbutane
• Synonyms: 3-Methylbutyl isothiocyanate

Database IDs

• CAS Number: 628-03-5
• MDL Number: MFCD00060419
• PubChem SID: 162056755
• PubChem CID: 79086

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6805682
• LogD (pH = 7.4): 2.6805682
• Log P: 2.6805682
• Molar Refractivity: 39.7513 cm^3
• Polarizability: 15.680772 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 183-184°C
• Density: 0.94

Safety Information

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

Product Information

• Purity: 98%