ethyl 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 41617
• Molecular Formular: C11H9ClN2O2S2
• Molecular Mass: 300.78436
• Monoisotopic Mass: 299.97939722
• SMILES: c1(c(nns1)C(=O)OCC)Sc1ccc(Cl)cc1
• Canonical SMILES: CCOC(=O)c1nnsc1Sc1ccc(cc1)Cl
• InChI: InChI=1S/C11H9ClN2O2S2/c1-2-16-10(15)9-11(18-14-13-9)17-8-5-3-7(12)4-6-8/h3-6H,2H2,1H3
• InChIKey: LSMQTEYOAVHDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate
• Synonyms: Ethyl 5-[(4-chlorophenyl)sulfanyl]-1,2,3-thiadiazole-4-carboxylate

Database IDs

• MDL Number: MFCD00794804
• PubChem SID: 162046380
• PubChem CID: 2764030

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.066909
• LogD (pH = 7.4): 4.066909
• Log P: 4.066909
• Molar Refractivity: 73.4067 cm^3
• Polarizability: 28.166866 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 92 °C; 91-92°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%