5-cyclohexyl-2,3-dihydro-1,3,4-oxadiazole-2-thione

• ChemBase ID: 799877
• Molecular Formular: C8H12N2OS
• Molecular Mass: 184.25868
• Monoisotopic Mass: 184.06703401
• SMILES: o1c(=S)[nH]nc1C1CCCCC1
• Canonical SMILES: S=c1[nH]nc(o1)C1CCCCC1
• InChI: InChI=1S/C8H12N2OS/c12-8-10-9-7(11-8)6-4-2-1-3-5-6/h6H,1-5H2,(H,10,12)
• InChIKey: ONBUSMDUKULCRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173589-87-2

CALCULATED PROPERTIES

• Acid pKa: 6.5426655
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.777591
• LogD (pH = 7.4): 2.157323
• Log P: 2.8108072
• Molar Refractivity: 50.4089 cm^3
• Polarizability: 20.020597 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%