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

• ChemBase ID: 252670
• Molecular Formular: C8H12N4O2S
• Molecular Mass: 228.27148
• Monoisotopic Mass: 228.06809664
• SMILES: n1(c(nnn1)SCC(=O)O)C1CCCC1
• Canonical SMILES: OC(=O)CSc1nnnn1C1CCCC1
• InChI: InChI=1S/C8H12N4O2S/c13-7(14)5-15-8-9-10-11-12(8)6-3-1-2-4-6/h6H,1-5H2,(H,13,14)
• InChIKey: QPWCCVDBCKPKPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03566949
• PubChem SID: 164308580
• PubChem CID: 16227374

CALCULATED PROPERTIES

• Acid pKa: 3.5601342
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.7472655
• LogD (pH = 7.4): -2.17001
• Log P: 1.1865301
• Molar Refractivity: 68.4122 cm^3
• Polarizability: 21.200083 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.167

Product Information

• Purity: 95%