2-[(2,4-diaminophenyl)sulfanyl]ethan-1-ol dihydrochloride

• ChemBase ID: 137144
• Molecular Formular: C8H14Cl2N2OS
• Molecular Mass: 257.18056
• Monoisotopic Mass: 256.02038944
• SMILES: c1cc(c(cc1N)N)SCCO.Cl.Cl
• Canonical SMILES: OCCSc1ccc(cc1N)N.Cl.Cl
• InChI: InChI=1S/C8H12N2OS.2ClH/c9-6-1-2-8(7(10)5-6)12-4-3-11;;/h1-2,5,11H,3-4,9-10H2;2*1H
• InChIKey: FGLFTUALBKOWFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4-diaminophenyl)sulfanyl]ethan-1-ol dihydrochloride
• IUPAC Traditional name: 2-[(2,4-diaminophenyl)sulfanyl]ethanol dihydrochloride
• Synonyms: 2-(2,4-Diaminophenylthio)ethanol dihydrochloride; 4-(2-Hydroxyethylthio)-1,3-phenylenediamine dihydrochloride; 2-(2,4-二氨基苯硫基)乙醇 二盐酸盐; 4-(2-羟基乙基硫代)-1,3-苯二胺 二盐酸盐

Database IDs

• CAS Number: 81029-01-8
• MDL Number: MFCD00012981
• PubChem SID: 162231409
• PubChem CID: 3018984

CALCULATED PROPERTIES

• Acid pKa: 15.49242
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.12811613
• LogD (pH = 7.4): -0.007947255
• Log P: -0.00617639
• Molar Refractivity: 54.7132 cm^3
• Polarizability: 19.952307 Å^3
• Polar Surface Area: 72.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C8H12N2OS · 2HCl