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

• ChemBase ID: 13134
• Molecular Formular: C10H16N4O2S
• Molecular Mass: 256.32464
• Monoisotopic Mass: 256.09939677
• SMILES: c1(n(nnn1)C1CCCCC1)SC(C(=O)O)C
• Canonical SMILES: OC(=O)C(Sc1nnnn1C1CCCCC1)C
• InChI: InChI=1S/C10H16N4O2S/c1-7(9(15)16)17-10-11-12-13-14(10)8-5-3-2-4-6-8/h7-8H,2-6H2,1H3,(H,15,16)
• InChIKey: ZUJQHSWZNUSBNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 433253-83-9
• MDL Number: MFCD02933175
• PubChem SID: 160976441
• PubChem CID: 544326

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.42375356
• LogD (pH = 7.4): -1.0959924
• Log P: 2.199863
• Molar Refractivity: 77.5071 cm^3
• Polarizability: 24.843594 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.723494
• H Acceptors: 5
• H Donor: 1

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false