4-ethoxybenzene-1-thiol

• ChemBase ID: 252025
• Molecular Formular: C8H10OS
• Molecular Mass: 154.2294
• Monoisotopic Mass: 154.04523594
• SMILES: c1(S)ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)S
• InChI: InChI=1S/C8H10OS/c1-2-9-7-3-5-8(10)6-4-7/h3-6,10H,2H2,1H3
• InChIKey: OXWOIUVGAWIZQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethoxybenzene-1-thiol
• IUPAC Traditional name: 4-ethoxybenzenethiol
• Synonyms: 4-ethoxybenzenethiol

Database IDs

• CAS Number: 699-09-2
• MDL Number: MFCD07847842
• PubChem SID: 164307935
• PubChem CID: 9106508

CALCULATED PROPERTIES

• Acid pKa: 6.307907
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2052965
• LogD (pH = 7.4): 1.3050447
• Log P: 2.2655897
• Molar Refractivity: 45.2796 cm^3
• Polarizability: 17.73218 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%