ethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

• ChemBase ID: 247201
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: c1(nnc(s1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C
• InChI: InChI=1S/C6H8N2O2S/c1-3-10-6(9)5-8-7-4(2)11-5/h3H2,1-2H3
• InChIKey: VMVKZLLIEGQHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
• IUPAC Traditional name: ethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate
• Synonyms: ethyl 5-methyl-1,3,4-thiadiazole-2-carboxylate

Database IDs

• MDL Number: MFCD03840446
• PubChem SID: 164303111
• PubChem CID: 44784984

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.40918618
• LogD (pH = 7.4): 0.40918642
• Log P: 0.40918642
• Molar Refractivity: 42.081 cm^3
• Polarizability: 15.43688 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.551

Product Information

• Purity: 95%