5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole-2-thiol

• ChemBase ID: 116203
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: o1c(nnc1S)c1cc2c(OCCO2)cc1
• Canonical SMILES: Sc1nnc(o1)c1ccc2c(c1)OCCO2
• InChI: InChI=1S/C10H8N2O3S/c16-10-12-11-9(15-10)6-1-2-7-8(5-6)14-4-3-13-7/h1-2,5H,3-4H2,(H,12,16)
• InChIKey: MSDYPZUCHJLKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole-2-thiol
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole-2-thiol
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3,4-oxadiazole-2-thiol

Database IDs

• MDL Number: MFCD08753797
• PubChem SID: 162101636
• PubChem CID: 17621068

CALCULATED PROPERTIES

• Acid pKa: 6.844945
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2515846
• LogD (pH = 7.4): 0.6630792
• Log P: 1.2700455
• Molar Refractivity: 70.5257 cm^3
• Polarizability: 23.145924 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.98

Product Information

• Purity: 95+%