(2E)-but-2-enecarbonyl isothiocyanate

• ChemBase ID: 52084
• Molecular Formular: C5H5NOS
• Molecular Mass: 127.1643
• Monoisotopic Mass: 127.00918479
• SMILES: C(=O)(/C=C/C)N=C=S
• Canonical SMILES: C/C=C/C(=O)N=C=S
• InChI: InChI=1S/C5H5NOS/c1-2-3-5(7)6-4-8/h2-3H,1H3/b3-2+
• InChIKey: GGYYXENTGJDZTN-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-enecarbonyl isothiocyanate
• IUPAC Traditional name: (2E)-but-2-enecarbonyl isothiocyanate
• Synonyms: Crotonyl isothiocyanate

Database IDs

• CAS Number: 60034-28-8
• MDL Number: MFCD08461770
• PubChem SID: 162056847
• PubChem CID: 5365813

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.525407
• LogD (pH = 7.4): 1.525407
• Log P: 1.525407
• Molar Refractivity: 36.1195 cm^3
• Polarizability: 13.649471 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80°C/1mm
• Density: 1.10

Safety Information

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