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

• ChemBase ID: 279981
• Molecular Formular: C10H10N4O2S
• Molecular Mass: 250.277
• Monoisotopic Mass: 250.05244658
• SMILES: n1(c(nnn1)CSCC(=O)O)c1ccccc1
• Canonical SMILES: OC(=O)CSCc1nnnn1c1ccccc1
• InChI: InChI=1S/C10H10N4O2S/c15-10(16)7-17-6-9-11-12-13-14(9)8-4-2-1-3-5-8/h1-5H,6-7H2,(H,15,16)
• InChIKey: SEXNJZHDTHLLPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07366358
• PubChem SID: 164335891
• PubChem CID: 7130701

CALCULATED PROPERTIES

• Acid pKa: 3.7237496
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.86190397
• LogD (pH = 7.4): -2.3817904
• Log P: 0.9139589
• Molar Refractivity: 66.146 cm^3
• Polarizability: 24.798065 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.713

Product Information

• Purity: 95%