2-chloro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide

• ChemBase ID: 312489
• Molecular Formular: C8H10ClN3O2S
• Molecular Mass: 247.7019
• Monoisotopic Mass: 247.01822526
• SMILES: s1c(nnc1NC(=O)CCl)C1OCCC1
• Canonical SMILES: ClCC(=O)Nc1nnc(s1)C1CCCO1
• InChI: InChI=1S/C8H10ClN3O2S/c9-4-6(13)10-8-12-11-7(15-8)5-2-1-3-14-5/h5H,1-4H2,(H,10,12,13)
• InChIKey: OIQCAXSBMRGPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• IUPAC Traditional name: 2-chloro-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]acetamide
• Synonyms: 2-chloro-N-[5-(tetrahydro-2-furanyl)-1,3,4-thiadiazol-2-yl]acetamide

Database IDs

• CAS Number: 887345-06-4
• MDL Number: MFCD08143046

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7742844
• LogD (pH = 7.4): 0.7736152
• Log P: 0.774293
• Molar Refractivity: 58.6591 cm^3
• Polarizability: 21.531738 Å^3
• Polar Surface Area: 64.11 Å^2