2-[(4-amino-2,3-dichlorophenyl)sulfanyl]ethan-1-ol

• ChemBase ID: 123251
• Molecular Formular: C8H9Cl2NOS
• Molecular Mass: 238.13416
• Monoisotopic Mass: 236.97819027
• SMILES: c1(c(c(ccc1N)SCCO)Cl)Cl
• Canonical SMILES: Nc1ccc(c(c1Cl)Cl)SCCO
• InChI: InChI=1S/C8H9Cl2NOS/c9-7-5(11)1-2-6(8(7)10)13-4-3-12/h1-2,12H,3-4,11H2
• InChIKey: NXGSXWOEIXERLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-2,3-dichlorophenyl)sulfanyl]ethan-1-ol
• IUPAC Traditional name: 2-[(4-amino-2,3-dichlorophenyl)sulfanyl]ethanol
• Synonyms: 2-((4-amino-2,3-dichlorophenyl)thio)ethanol

Database IDs

• PubChem SID: 162217604
• PubChem CID: 25251939

CALCULATED PROPERTIES

• Acid pKa: 15.480137
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0304098
• LogD (pH = 7.4): 2.0308335
• Log P: 2.030839
• Molar Refractivity: 59.6224 cm^3
• Polarizability: 22.656126 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true