5-(octylsulfanyl)pentanoic acid

• ChemBase ID: 76798
• Molecular Formular: C13H26O2S
• Molecular Mass: 246.40934
• Monoisotopic Mass: 246.16535107
• SMILES: O=C(O)CCCCSCCCCCCCC
• Canonical SMILES: CCCCCCCCSCCCCC(=O)O
• InChI: InChI=1S/C13H26O2S/c1-2-3-4-5-6-8-11-16-12-9-7-10-13(14)15/h2-12H2,1H3,(H,14,15)
• InChIKey: PUCWEEYLJDJFDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(octylsulfanyl)pentanoic acid
• IUPAC Traditional name: 5-(octylsulfanyl)pentanoic acid
• Synonyms: 5-(n-Octylsulphanyl)pentanoic acid; 5-(Octylthio)pentanoic acid

Database IDs

• MDL Number: MFCD01872216
• PubChem SID: 162041700
• PubChem CID: 1990324

CALCULATED PROPERTIES

• Acid pKa: 4.749659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7457736
• LogD (pH = 7.4): 1.9689933
• Log P: 4.566423
• Molar Refractivity: 71.4077 cm^3
• Polarizability: 28.243021 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant