1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-one

• ChemBase ID: 236850
• Molecular Formular: C7H9N3O2S
• Molecular Mass: 199.23026
• Monoisotopic Mass: 199.04154754
• SMILES: c1(oc(nn1)S)CN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1Cc1nnc(o1)S
• InChI: InChI=1S/C7H9N3O2S/c11-6-2-1-3-10(6)4-5-8-9-7(13)12-5/h1-4H2,(H,9,13)
• InChIKey: KEFULOLFGBVEJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[(5-sulfanyl-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-one
• Synonyms: 1-[(5-mercapto-1,3,4-oxadiazol-2-yl)methyl]pyrrolidin-2-one

Database IDs

• MDL Number: MFCD06358045
• PubChem SID: 164292760
• PubChem CID: 2513435

CALCULATED PROPERTIES

• Acid pKa: 6.6927705
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.82535875
• LogD (pH = 7.4): -1.5085372
• Log P: -0.79939675
• Molar Refractivity: 49.5029 cm^3
• Polarizability: 18.327377 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 172 - 174°C
• Hydrophobicity(logP): -1.05

Product Information

• Purity: 95%