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

• ChemBase ID: 113201
• Molecular Formular: C7H11N3OS2
• Molecular Mass: 217.31174
• Monoisotopic Mass: 217.03435399
• SMILES: c1(sc(nn1)S)NC(=O)CCCC
• Canonical SMILES: CCCCC(=O)Nc1nnc(s1)S
• InChI: InChI=1S/C7H11N3OS2/c1-2-3-4-5(11)8-6-9-10-7(12)13-6/h2-4H2,1H3,(H,10,12)(H,8,9,11)
• InChIKey: GBVQDSGFPMKXEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
• IUPAC Traditional name: N-(5-sulfanyl-1,3,4-thiadiazol-2-yl)pentanamide
• Synonyms: {N}-(5-mercapto-1,3,4-thiadiazol-2-yl)pentanamide

Database IDs

• MDL Number: MFCD03041022
• PubChem SID: 162098829
• PubChem CID: 17899716

CALCULATED PROPERTIES

• Acid pKa: 6.835558
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0185275
• LogD (pH = 7.4): 1.424039
• Log P: 2.0373826
• Molar Refractivity: 57.0375 cm^3
• Polarizability: 20.816284 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.518

Product Information

• Purity: 95+%