3-[4-(butylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane

• ChemBase ID: 130131
• Molecular Formular: C13H21N3S2
• Molecular Mass: 283.45594
• Monoisotopic Mass: 283.11768969
• SMILES: C1CC2CCN1CC2c1nsnc1SCCCC
• Canonical SMILES: CCCCSc1nsnc1C1CN2CCC1CC2
• InChI: InChI=1S/C13H21N3S2/c1-2-3-8-17-13-12(14-18-15-13)11-9-16-6-4-10(11)5-7-16/h10-11H,2-9H2,1H3
• InChIKey: WZZPXVURFDJHGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(butylsulfanyl)-1,2,5-thiadiazol-3-yl]-1-azabicyclo[2.2.2]octane
• IUPAC Traditional name: vedaclidine
• Synonyms: Vedaclidine

Database IDs

• CAS Number: 141575-52-2
• PubChem SID: 162224415
• PubChem CID: 60868
• Chemspider ID: 54852
• Unique Ingredient Identifier: 98IW5HAV1N
• Wikipedia Title: Vedaclidine

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7799664
• LogD (pH = 7.4): 3.2093232
• Log P: 3.3858829
• Molar Refractivity: 80.8102 cm^3
• Polarizability: 30.57267 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true