4-(thiomorpholin-4-yl)-1,2,5-oxadiazol-3-ol

• ChemBase ID: 76800
• Molecular Formular: C6H9N3O2S
• Molecular Mass: 187.21956
• Monoisotopic Mass: 187.04154754
• SMILES: n1c(N2CCSCC2)c(no1)O
• Canonical SMILES: Oc1nonc1N1CCSCC1
• InChI: InChI=1S/C6H9N3O2S/c10-6-5(7-11-8-6)9-1-3-12-4-2-9/h1-4H2,(H,8,10)
• InChIKey: LVNZMHNDUKPAED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thiomorpholin-4-yl)-1,2,5-oxadiazol-3-ol
• IUPAC Traditional name: 4-(thiomorpholin-4-yl)-1,2,5-oxadiazol-3-ol
• Synonyms: 4-(Thiomorpholin-4-yl)-1,2,5-oxadiazol-3-ol; 4-(1,4-Thiazinan-4-yl)-1,2,5-oxadiazol-3-ol; 4-(4-Hydroxy-1,2,5-oxadiazol-3-yl)thiomorpholine

Database IDs

• MDL Number: MFCD03990558
• PubChem SID: 162041702
• PubChem CID: 1415521

CALCULATED PROPERTIES

• Acid pKa: 3.5557895
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.52110374
• LogD (pH = 7.4): -0.6737557
• Log P: 0.91664344
• Molar Refractivity: 48.8252 cm^3
• Polarizability: 17.014633 Å^3
• Polar Surface Area: 62.39 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant