4-isothiocyanatooxane

• ChemBase ID: 269556
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: C(=NC1CCOCC1)=S
• Canonical SMILES: S=C=NC1CCOCC1
• InChI: InChI=1S/C6H9NOS/c9-5-7-6-1-3-8-4-2-6/h6H,1-4H2
• InChIKey: VMLNCTOKRLKLEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanatooxane
• IUPAC Traditional name: 4-isothiocyanatooxane
• Synonyms: 4-isothiocyanatooxane

Database IDs

• MDL Number: MFCD12088779
• PubChem SID: 164325466
• PubChem CID: 43610274

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0308361
• LogD (pH = 7.4): 1.0308361
• Log P: 1.0308361
• Molar Refractivity: 39.8046 cm^3
• Polarizability: 15.62034 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.798

Product Information

• Purity: 95%