ethyl 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylate

• ChemBase ID: 100634
• Molecular Formular: C12H9F3N2O2S2
• Molecular Mass: 334.3372696
• Monoisotopic Mass: 334.0057542
• SMILES: n1nc(c(s1)Sc1ccc(cc1)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnsc1Sc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O2S2/c1-2-19-10(18)9-11(21-17-16-9)20-8-5-3-7(4-6-8)12(13,14)15/h3-6H,2H2,1H3
• InChIKey: UTCROPGCDVLBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylate
• Synonyms: Ethyl 5-[4-(trifluoromethyl)phenylthio]-1,2,3-thiadiazole-4-carboxylate 97%

Database IDs

• MDL Number: MFCD01935980
• PubChem SID: 162086574
• PubChem CID: 2774412

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3407125
• LogD (pH = 7.4): 4.3407125
• Log P: 4.3407125
• Molar Refractivity: 74.5756 cm^3
• Polarizability: 27.537006 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123-126°C

Safety Information

• Storage Warning: Irritant