2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid

• ChemBase ID: 97133
• Molecular Formular: C5H3F3N2O2S2
• Molecular Mass: 244.2147296
• Monoisotopic Mass: 243.95880401
• SMILES: s1c(nnc1C(F)(F)F)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1nnc(s1)C(F)(F)F
• InChI: InChI=1S/C5H3F3N2O2S2/c6-5(7,8)3-9-10-4(14-3)13-1-2(11)12/h1H2,(H,11,12)
• InChIKey: DCSSTXVXHXIMKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetic acid
• Synonyms: {[5-(Trifluoromethyl)-1,3,4-thiadiazol-2-yl]thio}acetic acid

Database IDs

• PubChem SID: 162104903
• PubChem CID: 23006974

CALCULATED PROPERTIES

• Acid pKa: 3.0065172
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.9738392
• LogD (pH = 7.4): -1.9910126
• Log P: 1.4828018
• Molar Refractivity: 45.3045 cm^3
• Polarizability: 16.36938 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful