3-(isothiocyanatomethyl)oxolane

• ChemBase ID: 241906
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: C(=S)=NCC1COCC1
• Canonical SMILES: S=C=NCC1COCC1
• InChI: InChI=1S/C6H9NOS/c9-5-7-3-6-1-2-8-4-6/h6H,1-4H2
• InChIKey: NIVJYFSASBKLNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(isothiocyanatomethyl)oxolane
• IUPAC Traditional name: 3-(isothiocyanatomethyl)oxolane
• Synonyms: 3-(isothiocyanatomethyl)oxolane

Database IDs

• MDL Number: MFCD17227656
• PubChem SID: 164297816
• PubChem CID: 62825051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0884249
• LogD (pH = 7.4): 1.0884249
• Log P: 1.0884249
• Molar Refractivity: 39.9228 cm^3
• Polarizability: 15.62024 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.988

Product Information

• Purity: 95%