3-methyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)butanamide

• ChemBase ID: 115550
• Molecular Formular: C7H11N3OS2
• Molecular Mass: 217.31174
• Monoisotopic Mass: 217.03435399
• SMILES: c1(sc(nn1)S)NC(=O)CC(C)C
• Canonical SMILES: CC(CC(=O)Nc1nnc(s1)S)C
• InChI: InChI=1S/C7H11N3OS2/c1-4(2)3-5(11)8-6-9-10-7(12)13-6/h4H,3H2,1-2H3,(H,10,12)(H,8,9,11)
• InChIKey: OYNJXYLPODAZSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)butanamide
• IUPAC Traditional name: 3-methyl-N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)butanamide
• Synonyms: N-(5-mercapto-1,3,4-thiadiazol-2-yl)-3-methylbutanamide

Database IDs

• MDL Number: MFCD11986633
• PubChem SID: 162101336
• PubChem CID: 33677705

CALCULATED PROPERTIES

• Acid pKa: 6.835532
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8609769
• LogD (pH = 7.4): 1.2664711
• Log P: 1.8798331
• Molar Refractivity: 56.9851 cm^3
• Polarizability: 20.816286 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.434

Product Information

• Purity: 95+%