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

• ChemBase ID: 39730
• Molecular Formular: C12H12N2O2S2
• Molecular Mass: 280.36588
• Monoisotopic Mass: 280.03401963
• SMILES: c1(c(nns1)C(=O)OCC)Sc1ccc(cc1)C
• Canonical SMILES: CCOC(=O)c1nnsc1Sc1ccc(cc1)C
• InChI: InChI=1S/C12H12N2O2S2/c1-3-16-11(15)10-12(18-14-13-10)17-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3
• InChIKey: MWHIDOPFTHEXBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00974068
• PubChem SID: 161003037
• PubChem CID: 2768759

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9762852
• LogD (pH = 7.4): 3.9762855
• Log P: 3.9762855
• Molar Refractivity: 73.6431 cm^3
• Polarizability: 27.997484 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 75 °C; 72-75°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%