2,5-diethoxybenzene-1-thiol

• ChemBase ID: 89153
• Molecular Formular: C10H14O2S
• Molecular Mass: 198.28196
• Monoisotopic Mass: 198.07145069
• SMILES: Sc1c(ccc(c1)OCC)OCC
• Canonical SMILES: CCOc1ccc(c(c1)S)OCC
• InChI: InChI=1S/C10H14O2S/c1-3-11-8-5-6-9(12-4-2)10(13)7-8/h5-7,13H,3-4H2,1-2H3
• InChIKey: JUAWFBZRMQIAID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-diethoxybenzene-1-thiol
• IUPAC Traditional name: 2,5-diethoxybenzenethiol
• Synonyms: 2,5-Diethoxythiophenol

Database IDs

• MDL Number: MFCD03094659
• PubChem SID: 162076037
• PubChem CID: 2736104

CALCULATED PROPERTIES

• Acid pKa: 6.005846
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3518412
• LogD (pH = 7.4): 1.3386759
• Log P: 2.4647264
• Molar Refractivity: 56.4914 cm^3
• Polarizability: 22.090275 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant