2-{[1-(2,5-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid

• ChemBase ID: 231100
• Molecular Formular: C11H12N4O2S
• Molecular Mass: 264.30358
• Monoisotopic Mass: 264.06809664
• SMILES: n1(c(nnn1)SCC(=O)O)c1c(ccc(c1)C)C
• Canonical SMILES: OC(=O)CSc1nnnn1c1cc(C)ccc1C
• InChI: InChI=1S/C11H12N4O2S/c1-7-3-4-8(2)9(5-7)15-11(12-13-14-15)18-6-10(16)17/h3-5H,6H2,1-2H3,(H,16,17)
• InChIKey: KSRNXNAZNJZHBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(2,5-dimethylphenyl)-1H-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[1-(2,5-dimethylphenyl)-1,2,3,4-tetrazol-5-yl]sulfanyl}acetic acid
• Synonyms: [1-(2,5-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetic acid

Database IDs

• MDL Number: MFCD03958021
• PubChem SID: 164287010
• PubChem CID: 1132785

CALCULATED PROPERTIES

• Acid pKa: 3.8012598
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8156498
• LogD (pH = 7.4): -0.7451745
• Log P: 2.5166295
• Molar Refractivity: 71.5397 cm^3
• Polarizability: 26.49196 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.685

Product Information

• Purity: 95%