2-chloro-N-(1,3,4-thiadiazol-2-yl)propanamide

• ChemBase ID: 37726
• Molecular Formular: C5H6ClN3OS
• Molecular Mass: 191.63864
• Monoisotopic Mass: 190.99201051
• SMILES: c1(NC(=O)C(Cl)C)scnn1
• Canonical SMILES: CC(C(=O)Nc1nncs1)Cl
• InChI: InChI=1S/C5H6ClN3OS/c1-3(6)4(10)8-5-9-7-2-11-5/h2-3H,1H3,(H,8,9,10)
• InChIKey: DABZOVVOBDHPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(1,3,4-thiadiazol-2-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(1,3,4-thiadiazol-2-yl)propanamide
• Synonyms: 2-Chloro-N-1,3,4-thiadiazol-2-ylpropanamide

Database IDs

• CAS Number: 1019456-17-7
• MDL Number: MFCD10686620
• PubChem SID: 161001033
• PubChem CID: 25220608

CALCULATED PROPERTIES

• Acid pKa: 10.173504
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7763513
• LogD (pH = 7.4): 0.77566576
• Log P: 0.77636033
• Molar Refractivity: 44.9726 cm^3
• Polarizability: 16.035606 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false