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

• ChemBase ID: 799869
• Molecular Formular: C3H6ClN3OS
• Molecular Mass: 167.61724
• Monoisotopic Mass: 166.99201051
• SMILES: Cl.o1c(=S)[nH]nc1CN
• Canonical SMILES: NCc1n[nH]c(=S)o1.Cl
• InChI: InChI=1S/C3H5N3OS.ClH/c4-1-2-5-6-3(8)7-2;/h1,4H2,(H,6,8);1H
• InChIKey: UZJMOGLTRDKRCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1046079-55-3

CALCULATED PROPERTIES

• Acid pKa: 5.991311
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.614406
• LogD (pH = 7.4): -1.0533166
• Log P: -1.0600383
• Molar Refractivity: 32.5664 cm^3
• Polarizability: 13.084596 Å^3
• Polar Surface Area: 59.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%