3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,2,4-oxadiazole

• ChemBase ID: 85932
• Molecular Formular: C10H9ClN2OS
• Molecular Mass: 240.70926
• Monoisotopic Mass: 240.0124116
• SMILES: n1conc1CSCc1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)CSCc1nocn1
• InChI: InChI=1S/C10H9ClN2OS/c11-9-3-1-8(2-4-9)5-15-6-10-12-7-14-13-10/h1-4,7H,5-6H2
• InChIKey: ASQOARFCGFFDPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-({[(4-chlorophenyl)methyl]sulfanyl}methyl)-1,2,4-oxadiazole
• Synonyms: 3-{[(4-chlorobenzyl)thio]methyl}-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00207629
• PubChem SID: 162073048
• PubChem CID: 2796822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0027978
• LogD (pH = 7.4): 3.0027978
• Log P: 3.0027978
• Molar Refractivity: 63.2453 cm^3
• Polarizability: 23.671679 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true