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

• ChemBase ID: 262025
• Molecular Formular: C5H7ClN2OS
• Molecular Mass: 178.63988
• Monoisotopic Mass: 177.99676153
• SMILES: s1c(nnc1CCl)OCC
• Canonical SMILES: CCOc1nnc(s1)CCl
• InChI: InChI=1S/C5H7ClN2OS/c1-2-9-5-8-7-4(3-6)10-5/h2-3H2,1H3
• InChIKey: ZLAMXDCGUYPQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12913054
• PubChem SID: 164317935
• PubChem CID: 19937607

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2920871
• LogD (pH = 7.4): 1.2920871
• Log P: 1.2920871
• Molar Refractivity: 41.2682 cm^3
• Polarizability: 15.456072 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.105

Product Information

• Purity: 95%