2-(chloromethyl)-5-methyl-1,3,4-thiadiazole

• ChemBase ID: 239036
• Molecular Formular: C4H5ClN2S
• Molecular Mass: 148.6139
• Monoisotopic Mass: 147.98619685
• SMILES: n1nc(sc1CCl)C
• Canonical SMILES: Cc1nnc(s1)CCl
• InChI: InChI=1S/C4H5ClN2S/c1-3-6-7-4(2-5)8-3/h2H2,1H3
• InChIKey: KMLZHRLGMVZPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-methyl-1,3,4-thiadiazole
• IUPAC Traditional name: 2-(chloromethyl)-5-methyl-1,3,4-thiadiazole
• Synonyms: 2-(chloromethyl)-5-methyl-1,3,4-thiadiazole

Database IDs

• CAS Number: 75341-23-0
• MDL Number: MFCD13188552
• PubChem SID: 164294946
• PubChem CID: 15582007

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5317629
• LogD (pH = 7.4): 0.53176516
• Log P: 0.53176516
• Molar Refractivity: 35.0238 cm^3
• Polarizability: 12.803194 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76 - 78°C
• Hydrophobicity(logP): 0.457

Product Information

• Purity: 95%; 98%