5-chloro-3-methyl-1,2,4-thiadiazole

• ChemBase ID: 67013
• Molecular Formular: C3H3ClN2S
• Molecular Mass: 134.58732
• Monoisotopic Mass: 133.97054679
• SMILES: s1nc(nc1Cl)C
• Canonical SMILES: Cc1nsc(n1)Cl
• InChI: InChI=1S/C3H3ClN2S/c1-2-5-3(4)7-6-2/h1H3
• InChIKey: ILTLLMVRPBXCSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-3-methyl-1,2,4-thiadiazole
• IUPAC Traditional name: 5-chloro-3-methyl-1,2,4-thiadiazole
• Synonyms: 5-Chloro-3-methyl-1,2,4-thiadiazole

Database IDs

• CAS Number: 21734-85-0
• MDL Number: MFCD08234803
• PubChem SID: 162032749
• PubChem CID: 12919159

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6115328
• LogD (pH = 7.4): 1.6115378
• Log P: 1.6115379
• Molar Refractivity: 30.73 cm^3
• Polarizability: 11.167792 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.961

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%