2-(cyanosulfanyl)-2-ethyloctanoic acid

• ChemBase ID: 112546
• Molecular Formular: C11H19NO2S
• Molecular Mass: 229.33906
• Monoisotopic Mass: 229.11364985
• SMILES: CCCCCCC(CC)(SC#N)C(=O)O
• Canonical SMILES: CCCCCCC(C(=O)O)(SC#N)CC
• InChI: InChI=1S/C11H19NO2S/c1-3-5-6-7-8-11(4-2,10(13)14)15-9-12/h3-8H2,1-2H3,(H,13,14)
• InChIKey: LUBPQPPLHTZAAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(cyanosulfanyl)-2-ethyloctanoic acid
• IUPAC Traditional name: 2-(cyanosulfanyl)-2-ethyloctanoic acid
• Synonyms: 2-ETHYLHEXYLTHIOCYANOACETATE

Database IDs

• PubChem SID: 162106698
• PubChem CID: 44135570

CALCULATED PROPERTIES

• Acid pKa: 2.8771331
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.379899
• LogD (pH = 7.4): 0.7282581
• Log P: 3.8842611
• Molar Refractivity: 62.8896 cm^3
• Polarizability: 24.462784 Å^3
• Polar Surface Area: 61.09 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05224574

MP Biomedicals Rare Chemical collection