(2-sulfanyl-1,3-benzoxazol-5-yl)methanol

• ChemBase ID: 33375
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: n1c(oc2c1cc(cc2)CO)S
• Canonical SMILES: OCc1ccc2c(c1)nc(o2)S
• InChI: InChI=1S/C8H7NO2S/c10-4-5-1-2-7-6(3-5)9-8(12)11-7/h1-3,10H,4H2,(H,9,12)
• InChIKey: XSTFYMGUAGPERN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-sulfanyl-1,3-benzoxazol-5-yl)methanol
• IUPAC Traditional name: (2-sulfanyl-1,3-benzoxazol-5-yl)methanol
• Synonyms: (2-Mercapto-1,3-benzoxazol-5-yl)methanol

Database IDs

• MDL Number: MFCD11696456
• PubChem SID: 160996682
• PubChem CID: 25219179

CALCULATED PROPERTIES

• Acid pKa: 7.1611753
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.3209538
• LogD (pH = 7.4): 0.9206462
• Log P: 1.3299729
• Molar Refractivity: 47.0221 cm^3
• Polarizability: 19.355219 Å^3
• Polar Surface Area: 46.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false