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

• ChemBase ID: 39662
• Molecular Formular: C10H5F3N2O2S2
• Molecular Mass: 306.2841096
• Monoisotopic Mass: 305.97445407
• SMILES: c1(c(nns1)C(=O)O)Sc1ccc(cc1)C(F)(F)F
• Canonical SMILES: OC(=O)c1nnsc1Sc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C10H5F3N2O2S2/c11-10(12,13)5-1-3-6(4-2-5)18-9-7(8(16)17)14-15-19-9/h1-4H,(H,16,17)
• InChIKey: DOSWLXUTUFNTRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid
• IUPAC Traditional name: 5-{[4-(trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid
• Synonyms: 5-[4-(Trifluoromethyl)phenylthio]-1,2,3-thiadiazole-4-carboxylic acid 97%; 5-{[4-(Trifluoromethyl)phenyl]sulfanyl}-1,2,3-thiadiazole-4-carboxylic acid

Database IDs

• CAS Number: 338982-07-3
• MDL Number: MFCD01936015
• PubChem SID: 161002969
• PubChem CID: 2777707

CALCULATED PROPERTIES

• Acid pKa: 2.936912
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3179212
• LogD (pH = 7.4): 0.3563491
• Log P: 3.8380105
• Molar Refractivity: 65.0579 cm^3
• Polarizability: 23.730026 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 162 - 166 °C; 162-166°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%