2-[4-(1,2,3-thiadiazol-4-yl)phenoxy]acetic acid

• ChemBase ID: 121061
• Molecular Formular: C10H8N2O3S
• Molecular Mass: 236.24712
• Monoisotopic Mass: 236.02556313
• SMILES: n1nc(cs1)c1ccc(OCC(=O)O)cc1
• Canonical SMILES: OC(=O)COc1ccc(cc1)c1nnsc1
• InChI: InChI=1S/C10H8N2O3S/c13-10(14)5-15-8-3-1-7(2-4-8)9-6-16-12-11-9/h1-4,6H,5H2,(H,13,14)
• InChIKey: ATIGNJDSYXLIRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1,2,3-thiadiazol-4-yl)phenoxy]acetic acid
• IUPAC Traditional name: 4-(1,2,3-thiadiazol-4-yl)phenoxyacetic acid
• Synonyms: 2-(4-(1,2,3-thiadiazol-4-yl)phenoxy)acetic acid

Database IDs

• PubChem SID: 162215414
• PubChem CID: 60177250

CALCULATED PROPERTIES

• Polarizability: 23.114025 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.5096061
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0673288
• LogD (pH = 7.4): -1.457205
• Log P: 1.9153712
• Molar Refractivity: 57.668 cm^3