2-(isothiocyanatomethyl)furan

• ChemBase ID: 58046
• Molecular Formular: C6H5NOS
• Molecular Mass: 139.175
• Monoisotopic Mass: 139.00918479
• SMILES: C(=S)=NCc1occc1
• Canonical SMILES: S=C=NCc1ccco1
• InChI: InChI=1S/C6H5NOS/c9-5-7-4-6-2-1-3-8-6/h1-3H,4H2
• InChIKey: ICXYINJACKJQQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isothiocyanatomethyl)furan
• IUPAC Traditional name: 2-(isothiocyanatomethyl)furan
• Synonyms: 2-(Isothiocyanatomethyl)furan

Database IDs

• CAS Number: 4650-60-6
• MDL Number: MFCD00014112
• PubChem SID: 162062809
• PubChem CID: 78380

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8543698
• LogD (pH = 7.4): 1.8543698
• Log P: 1.8543698
• Molar Refractivity: 38.3326 cm^3
• Polarizability: 14.745399 Å^3
• Polar Surface Area: 25.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false