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

• ChemBase ID: 24832
• Molecular Formular: C9H8N4O2S
• Molecular Mass: 236.25042
• Monoisotopic Mass: 236.03679652
• SMILES: n1(c(nnn1)SCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSc1nnnn1c1ccccc1
• InChI: InChI=1S/C9H8N4O2S/c14-8(15)6-16-9-10-11-12-13(9)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,15)
• InChIKey: NEXGECQFZDQGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(1-phenyl-1,2,3,4-tetrazol-5-yl)sulfanyl]acetic acid
• Synonyms: [(1-Phenyl-1H-tetrazol-5-yl)thio]acetic acid; 2-((1-phenyl-1H-tetrazol-5-yl)thio)acetic acid

Database IDs

• MDL Number: MFCD00476648
• PubChem SID: 160988139
• PubChem CID: 675082

CALCULATED PROPERTIES

• Acid pKa: 3.5545988
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.44934124
• LogD (pH = 7.4): -1.8685634
• Log P: 1.4897867
• Molar Refractivity: 61.4573 cm^3
• Polarizability: 22.978596 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false