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

• ChemBase ID: 234420
• Molecular Formular: C14H18N2OS2
• Molecular Mass: 294.43552
• Monoisotopic Mass: 294.08605521
• SMILES: c1(c2sc3c(c2)CC(C(C)(C)C)CC3)oc(nn1)S
• Canonical SMILES: Sc1nnc(o1)c1cc2c(s1)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C14H18N2OS2/c1-14(2,3)9-4-5-10-8(6-9)7-11(19-10)12-15-16-13(18)17-12/h7,9H,4-6H2,1-3H3,(H,16,18)
• InChIKey: ZMWOXKQOHSLHPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660722
• PubChem SID: 164290330
• PubChem CID: 3767853

CALCULATED PROPERTIES

• Acid pKa: 7.107955
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.427229
• LogD (pH = 7.4): 3.9970257
• Log P: 4.4374084
• Molar Refractivity: 92.0518 cm^3
• Polarizability: 31.317907 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 4.953

Product Information

• Purity: 95%