5-(piperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione hydrochloride

• ChemBase ID: 799866
• Molecular Formular: C7H12ClN3OS
• Molecular Mass: 221.70768
• Monoisotopic Mass: 221.0389607
• SMILES: Cl.o1c(=S)[nH]nc1C1CCNCC1
• Canonical SMILES: S=c1[nH]nc(o1)C1CCNCC1.Cl
• InChI: InChI=1S/C7H11N3OS.ClH/c12-7-10-9-6(11-7)5-1-3-8-4-2-5;/h5,8H,1-4H2,(H,10,12);1H
• InChIKey: YAQXDVAWINSXFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazole-2-thione hydrochloride
• IUPAC Traditional name: 5-(piperidin-4-yl)-3H-1,3,4-oxadiazole-2-thione hydrochloride
• Synonyms: 5-(piperidin-4-yl)-1,3,4-oxadiazole-2(3H)-thione hydrochloride

Database IDs

• CAS Number: 1046079-48-4

CALCULATED PROPERTIES

• Acid pKa: 6.509218
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3008534
• LogD (pH = 7.4): -0.33182925
• Log P: -0.29100424
• Molar Refractivity: 49.6383 cm^3
• Polarizability: 19.709045 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%