5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 234512
• Molecular Formular: C12H14N2OS2
• Molecular Mass: 266.38236
• Monoisotopic Mass: 266.05475508
• SMILES: c1(c2sc3c(c2)CC(CC3)CC)oc(nn1)S
• Canonical SMILES: CCC1CCc2c(C1)cc(s2)c1nnc(o1)S
• InChI: InChI=1S/C12H14N2OS2/c1-2-7-3-4-9-8(5-7)6-10(17-9)11-13-14-12(16)15-11/h6-7H,2-5H2,1H3,(H,14,16)
• InChIKey: ZWWRMBJAUODDAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(5-ethyl-4,5,6,7-tetrahydro-1-benzothien-2-yl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD06660723
• PubChem SID: 164290422
• PubChem CID: 3857140

CALCULATED PROPERTIES

• Acid pKa: 7.2287054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.84261
• LogD (pH = 7.4): 3.4787724
• Log P: 3.8503425
• Molar Refractivity: 83.0281 cm^3
• Polarizability: 27.642578 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.155

Product Information

• Purity: 95%