2-({[5-(dimethylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)acetic acid

• ChemBase ID: 33616
• Molecular Formular: C8H11N3O4S
• Molecular Mass: 245.25564
• Monoisotopic Mass: 245.04702685
• SMILES: c1(nc(no1)CSCC(=O)O)C(=O)N(C)C
• Canonical SMILES: OC(=O)CSCc1noc(n1)C(=O)N(C)C
• InChI: InChI=1S/C8H11N3O4S/c1-11(2)8(14)7-9-5(10-15-7)3-16-4-6(12)13/h3-4H2,1-2H3,(H,12,13)
• InChIKey: FQMCCEJYKZWARA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[5-(dimethylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)acetic acid
• IUPAC Traditional name: ({[5-(dimethylcarbamoyl)-1,2,4-oxadiazol-3-yl]methyl}sulfanyl)acetic acid
• Synonyms: [({5-[(Dimethylamino)carbonyl]-1,2,4-oxadiazol-3-yl}methyl)thio]acetic acid

Database IDs

• MDL Number: MFCD11053599
• PubChem SID: 160996923
• PubChem CID: 25219310

CALCULATED PROPERTIES

• Acid pKa: 3.3626888
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4423428
• LogD (pH = 7.4): -3.7750552
• Log P: -0.3168952
• Molar Refractivity: 58.3599 cm^3
• Polarizability: 21.339008 Å^3
• Polar Surface Area: 96.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false