2-isothiocyanatobutane

• ChemBase ID: 51945
• Molecular Formular: C5H9NS
• Molecular Mass: 115.19666
• Monoisotopic Mass: 115.04557029
• SMILES: CC(CC)N=C=S
• Canonical SMILES: CC(N=C=S)CC
• InChI: InChI=1S/C5H9NS/c1-3-5(2)6-4-7/h5H,3H2,1-2H3
• InChIKey: TUFJIDJGIQOYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-isothiocyanatobutane
• IUPAC Traditional name: butane, 2-isothiocyanato-
• Synonyms: 2-Butyl isothiocyanate; sec-Butyl isothiocyanate; 2-isothiocyanatobutane

Database IDs

• CAS Number: 4426-79-3
• MDL Number: MFCD00041108
• PubChem SID: 162056708
• PubChem CID: 78151

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3655555
• LogD (pH = 7.4): 2.3655555
• Log P: 2.3655555
• Molar Refractivity: 35.0205 cm^3
• Polarizability: 13.834301 Å^3
• Polar Surface Area: 12.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159°C
• Density: 0.93
• Hydrophobicity(logP): 2.533

Safety Information

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

Product Information

• Purity: 95%; 97%; 98%
• Classification: Genuine Natural Compounds