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

• ChemBase ID: 269266
• Molecular Formular: C10H16N2OS
• Molecular Mass: 212.31184
• Monoisotopic Mass: 212.09833414
• SMILES: o1c(=S)[nH]nc1CCC1CCCCC1
• Canonical SMILES: S=c1[nH]nc(o1)CCC1CCCCC1
• InChI: InChI=1S/C10H16N2OS/c14-10-12-11-9(13-10)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,12,14)
• InChIKey: MAPBWVZZMBNBFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10692292
• PubChem SID: 164325176
• PubChem CID: 43148567

CALCULATED PROPERTIES

• Acid pKa: 6.5512486
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.411381
• LogD (pH = 7.4): 2.794171
• Log P: 3.4439774
• Molar Refractivity: 59.585 cm^3
• Polarizability: 23.70349 Å^3
• Polar Surface Area: 33.62 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.499

Product Information

• Purity: 95%