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

• ChemBase ID: 238478
• Molecular Formular: C11H12N2OS2
• Molecular Mass: 252.35578
• Monoisotopic Mass: 252.03910501
• SMILES: c1(c2sc3c(c2)CC(CC3)C)oc(nn1)S
• Canonical SMILES: CC1CCc2c(C1)cc(s2)c1nnc(o1)S
• InChI: InChI=1S/C11H12N2OS2/c1-6-2-3-8-7(4-6)5-9(16-8)10-12-13-11(15)14-10/h5-6H,2-4H2,1H3,(H,13,15)
• InChIKey: MTQXIHOGDKIHRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655157
• PubChem SID: 164294388
• PubChem CID: 3838952

CALCULATED PROPERTIES

• Acid pKa: 7.301188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3992202
• LogD (pH = 7.4): 3.0725014
• Log P: 3.4057736
• Molar Refractivity: 78.4271 cm^3
• Polarizability: 25.80662 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.626

Product Information

• Purity: 95%