2-(isothiocyanatomethyl)oxane

• ChemBase ID: 244241
• Molecular Formular: C7H11NOS
• Molecular Mass: 157.23334
• Monoisotopic Mass: 157.05613498
• SMILES: C(=S)=NCC1OCCCC1
• Canonical SMILES: S=C=NCC1CCCCO1
• InChI: InChI=1S/C7H11NOS/c10-6-8-5-7-3-1-2-4-9-7/h7H,1-5H2
• InChIKey: PCNTUVQTXYISAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isothiocyanatomethyl)oxane
• IUPAC Traditional name: 2-(isothiocyanatomethyl)oxane
• Synonyms: 2-(isothiocyanatomethyl)oxane

Database IDs

• MDL Number: MFCD16060176
• PubChem SID: 164300151
• PubChem CID: 13935664

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9328078
• LogD (pH = 7.4): 1.9328078
• Log P: 1.9328078
• Molar Refractivity: 44.1848 cm^3
• Polarizability: 17.462008 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.817

Product Information

• Purity: 95%