2-(isothiocyanatomethyl)-2,3-dihydro-1,4-benzodioxine

• ChemBase ID: 116461
• Molecular Formular: C10H9NO2S
• Molecular Mass: 207.24896
• Monoisotopic Mass: 207.03539953
• SMILES: O1c2c(OCC1CN=C=S)cccc2
• Canonical SMILES: S=C=NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C10H9NO2S/c14-7-11-5-8-6-12-9-3-1-2-4-10(9)13-8/h1-4,8H,5-6H2
• InChIKey: DOPVFRWYYKZSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(isothiocyanatomethyl)-2,3-dihydro-1,4-benzodioxine
• IUPAC Traditional name: 2-(isothiocyanatomethyl)-2,3-dihydro-1,4-benzodioxine
• Synonyms: 2-(Isothiocyanatomethyl)-2,3-dihydro-1,4-benzodioxine

Database IDs

• MDL Number: MFCD16653015
• PubChem SID: 162101533
• PubChem CID: 45496477

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4442706
• LogD (pH = 7.4): 2.4442706
• Log P: 2.4442706
• Molar Refractivity: 56.0457 cm^3
• Polarizability: 22.193998 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.041

Product Information

• Purity: 95+%