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

• ChemBase ID: 11082
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: n1(c(nnn1)SCCC(=O)O)C1CCCCC1
• Canonical SMILES: OC(=O)CCSc1nnnn1C1CCCCC1
• InChI: InChI=1S/C10H16N4O2S/c15-9(16)6-7-17-10-11-12-13-14(10)8-4-2-1-3-5-8/h8H,1-7H2,(H,15,16)
• InChIKey: QZQZYASGXOBXLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-cyclohexyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• IUPAC Traditional name: 3-[(1-cyclohexyl-1,2,3,4-tetrazol-5-yl)sulfanyl]propanoic acid
• Synonyms: 3-[(1-Cyclohexyl-1H-tetraazol-5-yl)sulfanyl]propanoic acid

Database IDs

• MDL Number: MFCD01446087
• PubChem SID: 160974389
• PubChem CID: 776336

CALCULATED PROPERTIES

• Acid pKa: 3.792979
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.36668888
• LogD (pH = 7.4): -1.189926
• Log P: 2.0756674
• Molar Refractivity: 77.6142 cm^3
• Polarizability: 24.84127 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false