2-chloro-N-(5-nonyl-1,3,4-thiadiazol-2-yl)acetamide

• ChemBase ID: 231564
• Molecular Formular: C13H22ClN3OS
• Molecular Mass: 303.85128
• Monoisotopic Mass: 303.11721102
• SMILES: c1(sc(nn1)CCCCCCCCC)NC(=O)CCl
• Canonical SMILES: CCCCCCCCCc1nnc(s1)NC(=O)CCl
• InChI: InChI=1S/C13H22ClN3OS/c1-2-3-4-5-6-7-8-9-12-16-17-13(19-12)15-11(18)10-14/h2-10H2,1H3,(H,15,17,18)
• InChIKey: QSFUUQWKKYSXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03973232
• PubChem SID: 164287474
• PubChem CID: 2415333

CALCULATED PROPERTIES

• Acid pKa: 10.298201
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1431694
• LogD (pH = 7.4): 4.142656
• Log P: 4.1431775
• Molar Refractivity: 81.7533 cm^3
• Polarizability: 30.509085 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.874

Product Information

• Purity: 95%