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

• ChemBase ID: 37667
• Molecular Formular: C6H8ClN3OS
• Molecular Mass: 205.66522
• Monoisotopic Mass: 205.00766057
• SMILES: c1(scnn1)NC(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1nncs1
• InChI: InChI=1S/C6H8ClN3OS/c7-3-1-2-5(11)9-6-10-8-4-12-6/h4H,1-3H2,(H,9,10,11)
• InChIKey: OVINGJRLYFGATF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 544700-56-3
• MDL Number: MFCD03383899
• PubChem SID: 161000974
• PubChem CID: 3687489

CALCULATED PROPERTIES

• Acid pKa: 10.345414
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73326385
• LogD (pH = 7.4): 0.7328024
• Log P: 0.73327005
• Molar Refractivity: 49.9331 cm^3
• Polarizability: 17.836473 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false