2-(isothiocyanatomethyl)oxolane

• ChemBase ID: 121588
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: C(=S)=NCC1OCCC1
• Canonical SMILES: S=C=NCC1CCCO1
• InChI: InChI=1S/C6H9NOS/c9-5-7-4-6-2-1-3-8-6/h6H,1-4H2
• InChIKey: CSFIFTGMGITVRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isothiocyanatomethyl)oxolane
• IUPAC Traditional name: 2-(isothiocyanatomethyl)oxolane
• Synonyms: 2-(isothiocyanatomethyl)tetrahydrofuran

Database IDs

• PubChem SID: 162215941
• PubChem CID: 142108

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.488239
• LogD (pH = 7.4): 1.488239
• Log P: 1.488239
• Molar Refractivity: 39.5838 cm^3
• Polarizability: 15.620298 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true