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

• ChemBase ID: 246388
• Molecular Formular: C8H9NO2S
• Molecular Mass: 183.22756
• Monoisotopic Mass: 183.03539953
• SMILES: c1c2c(cc(c1S)N)OCCO2
• Canonical SMILES: Nc1cc2OCCOc2cc1S
• InChI: InChI=1S/C8H9NO2S/c9-5-3-6-7(4-8(5)12)11-2-1-10-6/h3-4,12H,1-2,9H2
• InChIKey: RRZPPNDZKBZHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-2,3-dihydro-1,4-benzodioxine-6-thiol
• IUPAC Traditional name: 7-amino-2,3-dihydro-1,4-benzodioxine-6-thiol
• Synonyms: 7-amino-2,3-dihydro-1,4-benzodioxine-6-thiol

Database IDs

• MDL Number: MFCD11635109
• PubChem SID: 164302298
• PubChem CID: 43298929

CALCULATED PROPERTIES

• Acid pKa: 6.059415
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8223254
• LogD (pH = 7.4): -0.22232112
• Log P: 0.8092451
• Molar Refractivity: 49.7256 cm^3
• Polarizability: 18.827694 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.353

Product Information

• Purity: 95%