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

• ChemBase ID: 799868
• Molecular Formular: C6H10ClN3OS
• Molecular Mass: 207.6811
• Monoisotopic Mass: 207.02331064
• SMILES: Cl.o1c(=S)[nH]nc1C1NCCC1
• Canonical SMILES: S=c1[nH]nc(o1)C1CCCN1.Cl
• InChI: InChI=1S/C6H9N3OS.ClH/c11-6-9-8-5(10-6)4-2-1-3-7-4;/h4,7H,1-3H2,(H,9,11);1H
• InChIKey: IJJDOQHYKRGLNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1211596-84-7

CALCULATED PROPERTIES

• Acid pKa: 5.9278994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.79886514
• LogD (pH = 7.4): -0.25029764
• Log P: -0.27379045
• Molar Refractivity: 44.6273 cm^3
• Polarizability: 17.870995 Å^3
• Polar Surface Area: 45.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%