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

• ChemBase ID: 799873
• Molecular Formular: C8H14ClN3OS
• Molecular Mass: 235.73426
• Monoisotopic Mass: 235.05461076
• SMILES: Cl.o1c(=S)[nH]nc1C1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)c1n[nH]c(=S)o1.Cl
• InChI: InChI=1S/C8H13N3OS.ClH/c1-11-4-2-6(3-5-11)7-9-10-8(13)12-7;/h6H,2-5H2,1H3,(H,10,13);1H
• InChIKey: QBESRCZNGRPIKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211595-97-9

CALCULATED PROPERTIES

• Acid pKa: 6.5436745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0683758
• LogD (pH = 7.4): -0.021197736
• Log P: -0.11735275
• Molar Refractivity: 54.933 cm^3
• Polarizability: 21.548492 Å^3
• Polar Surface Area: 36.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%