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

• ChemBase ID: 799872
• Molecular Formular: C4H8ClN3OS
• Molecular Mass: 181.64382
• Monoisotopic Mass: 181.00766057
• SMILES: Cl.o1c(=S)[nH]nc1CCN
• Canonical SMILES: NCCc1n[nH]c(=S)o1.Cl
• InChI: InChI=1S/C4H7N3OS.ClH/c5-2-1-3-6-7-4(9)8-3;/h1-2,5H2,(H,7,9);1H
• InChIKey: XNBZIJXJRABXJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 139601-75-5

CALCULATED PROPERTIES

• Acid pKa: 6.415946
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8041434
• LogD (pH = 7.4): -0.9053024
• Log P: -0.87538385
• Molar Refractivity: 37.2658 cm^3
• Polarizability: 14.919063 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%