1-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-one

• ChemBase ID: 254932
• Molecular Formular: C5H6N2OS2
• Molecular Mass: 174.24394
• Monoisotopic Mass: 173.99215482
• SMILES: c1(scnn1)SCC(=O)C
• Canonical SMILES: CC(=O)CSc1nncs1
• InChI: InChI=1S/C5H6N2OS2/c1-4(8)2-9-5-7-6-3-10-5/h3H,2H2,1H3
• InChIKey: NAXIMFOXPSFYEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-one
• IUPAC Traditional name: 1-(1,3,4-thiadiazol-2-ylsulfanyl)propan-2-one
• Synonyms: 1-(1,3,4-thiadiazol-2-ylthio)acetone

Database IDs

• MDL Number: MFCD09863431
• PubChem SID: 164310842
• PubChem CID: 28819016

CALCULATED PROPERTIES

• Acid pKa: 18.146357
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.55703354
• LogD (pH = 7.4): 0.55703396
• Log P: 0.55703396
• Molar Refractivity: 43.4047 cm^3
• Polarizability: 16.013649 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.751

Product Information

• Purity: 95%