2-(1-isothiocyanatoethyl)-5-methylfuran

• ChemBase ID: 275830
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: c1(oc(cc1)C)C(N=C=S)C
• Canonical SMILES: CC(c1ccc(o1)C)N=C=S
• InChI: InChI=1S/C8H9NOS/c1-6-3-4-8(10-6)7(2)9-5-11/h3-4,7H,1-2H3
• InChIKey: HPDMKEZUCPTMBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-isothiocyanatoethyl)-5-methylfuran
• IUPAC Traditional name: 2-(1-isothiocyanatoethyl)-5-methylfuran
• Synonyms: 2-(1-isothiocyanatoethyl)-5-methylfuran

Database IDs

• MDL Number: MFCD14675924
• PubChem SID: 164331740
• PubChem CID: 54593880

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4705062
• LogD (pH = 7.4): 2.4705062
• Log P: 2.4705062
• Molar Refractivity: 47.9011 cm^3
• Polarizability: 18.352467 Å^3
• Polar Surface Area: 25.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.188

Product Information

• Purity: 95%