1-(2-isothiocyanatoethoxy)-2-methoxybenzene

• ChemBase ID: 24966
• Molecular Formular: C10H11NO2S
• Molecular Mass: 209.26484
• Monoisotopic Mass: 209.0510496
• SMILES: C(=S)=NCCOc1c(OC)cccc1
• Canonical SMILES: S=C=NCCOc1ccccc1OC
• InChI: InChI=1S/C10H11NO2S/c1-12-9-4-2-3-5-10(9)13-7-6-11-8-14/h2-5H,6-7H2,1H3
• InChIKey: OXAYYHOCBFQTIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-isothiocyanatoethoxy)-2-methoxybenzene
• IUPAC Traditional name: 1-(2-isothiocyanatoethoxy)-2-methoxybenzene
• Synonyms: 1-(2-Isothiocyanatoethoxy)-2-methoxybenzene

Database IDs

• MDL Number: MFCD09971837
• PubChem SID: 160988273
• PubChem CID: 17605128

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5560284
• LogD (pH = 7.4): 2.5560284
• Log P: 2.5560284
• Molar Refractivity: 58.3445 cm^3
• Polarizability: 22.923412 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false