1,4-diethoxy-2-isothiocyanatobenzene

• ChemBase ID: 268410
• Molecular Formular: C11H13NO2S
• Molecular Mass: 223.29142
• Monoisotopic Mass: 223.06669966
• SMILES: C(=Nc1cc(ccc1OCC)OCC)=S
• Canonical SMILES: CCOc1ccc(c(c1)N=C=S)OCC
• InChI: InChI=1S/C11H13NO2S/c1-3-13-9-5-6-11(14-4-2)10(7-9)12-8-15/h5-7H,3-4H2,1-2H3
• InChIKey: FYRPAIBYOAMRJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-diethoxy-2-isothiocyanatobenzene
• IUPAC Traditional name: 1,4-diethoxy-2-isothiocyanatobenzene
• Synonyms: 1,4-diethoxy-2-isothiocyanatobenzene

Database IDs

• MDL Number: MFCD11124608
• PubChem SID: 164324320
• PubChem CID: 29783383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3933442
• LogD (pH = 7.4): 3.3933444
• Log P: 3.3933444
• Molar Refractivity: 65.5445 cm^3
• Polarizability: 24.741846 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.49

Product Information

• Purity: 95%