3-methyl-1,2,5-thiadiazole

• ChemBase ID: 36968
• Molecular Formular: C3H4N2S
• Molecular Mass: 100.14226
• Monoisotopic Mass: 100.00951914
• SMILES: s1nc(cn1)C
• Canonical SMILES: Cc1cnsn1
• InChI: InChI=1S/C3H4N2S/c1-3-2-4-6-5-3/h2H,1H3
• InChIKey: WCUMFMHNYNLLBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1,2,5-thiadiazole
• IUPAC Traditional name: 3-methyl-1,2,5-thiadiazole
• Synonyms: 3-Methyl-1,2,5-thiadiazole

Database IDs

• MDL Number: MFCD12028055
• PubChem SID: 161000275
• PubChem CID: 13248941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.48706228
• LogD (pH = 7.4): 0.48706755
• Log P: 0.4870676
• Molar Refractivity: 25.4257 cm^3
• Polarizability: 9.085629 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false