2,5-dimethoxybenzoyl isothiocyanate

• ChemBase ID: 83262
• Molecular Formular: C10H9NO3S
• Molecular Mass: 223.24836
• Monoisotopic Mass: 223.03031415
• SMILES: N(=C=S)C(=O)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N=C=S)OC
• InChI: InChI=1S/C10H9NO3S/c1-13-7-3-4-9(14-2)8(5-7)10(12)11-6-15/h3-5H,1-2H3
• InChIKey: CJRXQGBOCFAYEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethoxybenzoyl isothiocyanate
• IUPAC Traditional name: 2,5-dimethoxybenzoyl isothiocyanate
• Synonyms: 2,5-dimethoxybenzene-1-carbonyl isothiocyanate

Database IDs

• MDL Number: MFCD00123933
• PubChem SID: 162070381
• PubChem CID: 2779959

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9213109
• LogD (pH = 7.4): 1.9213109
• Log P: 1.9213109
• Molar Refractivity: 59.3952 cm^3
• Polarizability: 22.979805 Å^3
• Polar Surface Area: 47.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true