5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine

• ChemBase ID: 263846
• Molecular Formular: C10H11N3OS
• Molecular Mass: 221.27884
• Monoisotopic Mass: 221.06228299
• SMILES: c1(c2sc3c(c2)CCCC3)oc(nn1)N
• Canonical SMILES: Nc1nnc(o1)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C10H11N3OS/c11-10-13-12-9(14-10)8-5-6-3-1-2-4-7(6)15-8/h5H,1-4H2,(H2,11,13)
• InChIKey: FUUQAUPFODNGDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine
• IUPAC Traditional name: 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine
• Synonyms: 5-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-1,3,4-oxadiazol-2-amine

Database IDs

• MDL Number: MFCD11130319
• PubChem SID: 164319756
• PubChem CID: 28388418

CALCULATED PROPERTIES

• Acid pKa: 12.459015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1966214
• LogD (pH = 7.4): 2.1966178
• Log P: 2.1966214
• Molar Refractivity: 70.5691 cm^3
• Polarizability: 22.035707 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 266 - 268°C
• Hydrophobicity(logP): 2.314

Product Information

• Purity: 95%