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

• ChemBase ID: 71631
• Molecular Formular: C3H3ClN2S
• Molecular Mass: 134.58732
• Monoisotopic Mass: 133.97054679
• SMILES: s1c(nnc1C)Cl
• Canonical SMILES: Cc1nnc(s1)Cl
• InChI: InChI=1S/C3H3ClN2S/c1-2-5-6-3(4)7-2/h1H3
• InChIKey: IPLGMBJDQYRJLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 53645-94-6
• MDL Number: MFCD17170011
• PubChem SID: 162037105
• PubChem CID: 12956469

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.78536975
• LogD (pH = 7.4): 0.78537095
• Log P: 0.78537095
• Molar Refractivity: 30.8558 cm^3
• Polarizability: 11.161921 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.643

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%