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

• ChemBase ID: 252672
• Molecular Formular: C6H8N4O2S
• Molecular Mass: 200.21832
• Monoisotopic Mass: 200.03679652
• SMILES: n1(c(nnn1)SCC(=O)O)C1CC1
• Canonical SMILES: OC(=O)CSc1nnnn1C1CC1
• InChI: InChI=1S/C6H8N4O2S/c11-5(12)3-13-6-7-8-9-10(6)4-1-2-4/h4H,1-3H2,(H,11,12)
• InChIKey: SDDBMYOSAUJBLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444482
• PubChem SID: 164308582
• PubChem CID: 16227376

CALCULATED PROPERTIES

• Acid pKa: 3.288567
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.8963108
• LogD (pH = 7.4): -3.1311054
• Log P: 0.29739282
• Molar Refractivity: 59.2102 cm^3
• Polarizability: 17.572865 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.049

Product Information

• Purity: 95%