5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 116202
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: c1(oc(nn1)S)C1Oc2c(OC1)cccc2
• Canonical SMILES: Sc1nnc(o1)C1COc2c(O1)cccc2
• InChI: InChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)8-5-13-6-3-1-2-4-7(6)14-8/h1-4,8H,5H2,(H,12,16)
• InChIKey: FRTASWZYMMCPJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)-[1,3,4]oxadiazole-2-thiol; 5-(2,3-dihydro-1,4-benzodioxin-2-yl)-1,3,4-oxadiazole-2-thiol

Database IDs

• CAS Number: 120423-45-2
• MDL Number: MFCD00455502
• PubChem SID: 162101485
• PubChem CID: 2836270

CALCULATED PROPERTIES

• Acid pKa: 6.530196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.217654
• LogD (pH = 7.4): 0.4365139
• Log P: 1.2548711
• Molar Refractivity: 59.109 cm^3
• Polarizability: 22.492882 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Partition Coefficient: 2.89
• Hydrophobicity(logP): 1.194

Product Information

• Purity: 95%; 95+%