2,3-dihydro-1,4-benzodioxine-6-thiol

• ChemBase ID: 231848
• Molecular Formular: C8H8O2S
• Molecular Mass: 168.21292
• Monoisotopic Mass: 168.0245005
• SMILES: c12cc(S)ccc1OCCO2
• Canonical SMILES: Sc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C8H8O2S/c11-6-1-2-7-8(5-6)10-4-3-9-7/h1-2,5,11H,3-4H2
• InChIKey: AJTXRGFHGWXIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,4-benzodioxine-6-thiol
• IUPAC Traditional name: 2,3-dihydro-1,4-benzodioxine-6-thiol
• Synonyms: 2,3-Dihydro-benzo[1,4]dioxine-6-thiol

Database IDs

• MDL Number: MFCD06201753
• PubChem SID: 164287758
• PubChem CID: 2758837

CALCULATED PROPERTIES

• Acid pKa: 5.806442
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4132544
• LogD (pH = 7.4): 0.36779144
• Log P: 1.5795856
• Molar Refractivity: 45.0252 cm^3
• Polarizability: 17.676386 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%