ethyl 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylate

• ChemBase ID: 54649
• Molecular Formular: C8H12N2O2S
• Molecular Mass: 200.25808
• Monoisotopic Mass: 200.06194863
• SMILES: c1(c(nns1)C(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1snnc1C(C)C
• InChI: InChI=1S/C8H12N2O2S/c1-4-12-8(11)7-6(5(2)3)9-10-13-7/h5H,4H2,1-3H3
• InChIKey: WKKQOGJHTXSUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 4-isopropyl-1,2,3-thiadiazole-5-carboxylate
• Synonyms: Ethyl 4-(propan-2-yl)-1,2,3-thiadiazole-5-carboxylate

Database IDs

• CAS Number: 183302-79-6
• MDL Number: MFCD01935978
• PubChem SID: 162059412
• PubChem CID: 44784954

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4296
• LogD (pH = 7.4): 2.4296
• Log P: 2.4296
• Molar Refractivity: 50.7069 cm^3
• Polarizability: 19.079586 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%