2-sulfanylbenzene-1,4-diol

• ChemBase ID: 89173
• Molecular Formular: C6H6O2S
• Molecular Mass: 142.17564
• Monoisotopic Mass: 142.00885043
• SMILES: Sc1c(ccc(c1)O)O
• Canonical SMILES: Oc1ccc(c(c1)S)O
• InChI: InChI=1S/C6H6O2S/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H
• InChIKey: ZFQJFYYGUOXGRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanylbenzene-1,4-diol
• IUPAC Traditional name: 2-sulfanylbenzene-1,4-diol
• Synonyms: 2-Mercaptobenzene-1,4-diol; 2,5-Dihydroxythiophenol

Database IDs

• CAS Number: 2889-61-4
• MDL Number: MFCD00186219
• PubChem SID: 162076056
• PubChem CID: 2736167

CALCULATED PROPERTIES

• Acid pKa: 5.5828953
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.2110068
• LogD (pH = 7.4): 0.17445073
• Log P: 1.4593223
• Molar Refractivity: 38.0296 cm^3
• Polarizability: 14.587866 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Stench