5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole-2-thiol

• ChemBase ID: 230118
• Molecular Formular: C11H13N3O3S2
• Molecular Mass: 299.36922
• Monoisotopic Mass: 299.03983329
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc2nc([nH]c2cc1)S
• Canonical SMILES: Sc1[nH]c2c(n1)cc(cc2)S(=O)(=O)N1CCOCC1
• InChI: InChI=1S/C11H13N3O3S2/c15-19(16,14-3-5-17-6-4-14)8-1-2-9-10(7-8)13-11(18)12-9/h1-2,7H,3-6H2,(H2,12,13,18)
• InChIKey: FHRGZPUTXXOGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole-2-thiol
• IUPAC Traditional name: 5-(morpholine-4-sulfonyl)-1H-1,3-benzodiazole-2-thiol
• Synonyms: 5-(Morpholine-4-sulfonyl)-1H-benzoimidazole-2-thiol

Database IDs

• MDL Number: MFCD03965240
• PubChem SID: 164286028
• PubChem CID: 2333487

CALCULATED PROPERTIES

• Acid pKa: 7.5734277
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86708313
• LogD (pH = 7.4): 0.6598406
• Log P: 0.87184364
• Molar Refractivity: 73.4774 cm^3
• Polarizability: 30.340088 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 285 - 287°C
• Hydrophobicity(logP): 1.684

Product Information

• Purity: 95%